[ CAS No. 59378-87-9 ] {[proInfo.proName]}

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2D 3D

Structure of 59378-87-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 59378-87-9 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 59378-87-9 ]

SDS Specification

Alternatived Products of [ 59378-87-9 ]

Product Details of [ 59378-87-9 ]

CAS No. :	59378-87-9	MDL No. :	MFCD01318699
Formula :	C₅H₉NO₂	Boiling Point :	No data available
Linear Structure Formula :	-	InChI Key :	-
M.W :	115.13	Pubchem ID :	-
Synonyms :		Chemical Name :	Pyrrolidine-3-carboxylic acid

Calculated chemistry of [ 59378-87-9 ] Expand+

Physicochemical Properties

Num. heavy atoms :	8
Num. arom. heavy atoms :	0
Fraction Csp3 :	0.8
Num. rotatable bonds :	1
Num. H-bond acceptors :	3.0
Num. H-bond donors :	2.0
Molar Refractivity :	32.52
TPSA :	49.33 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-9.31 cm/s

Lipophilicity

Log Po/w (iLOGP) :	0.96
Log Po/w (XLOGP3) :	-3.25
Log Po/w (WLOGP) :	-0.7
Log Po/w (MLOGP) :	-0.38
Log Po/w (SILICOS-IT) :	0.22
Consensus Log Po/w :	-0.63

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	1.56
Solubility :	4180.0 mg/ml ; 36.3 mol/l
Class :	Highly soluble
Log S (Ali) :	2.79
Solubility :	70200.0 mg/ml ; 610.0 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	-0.13
Solubility :	85.7 mg/ml ; 0.745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.67

Safety of [ 59378-87-9 ]

Signal Word:	Warning	Class:
Precautionary Statements:	P261-P305+P351+P338	UN#:
Hazard Statements:	H315-H319-H335	Packing Group:
GHS Pictogram:

Application In Synthesis of [ 59378-87-9 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Upstream synthesis route of [ 59378-87-9 ]
Downstream synthetic route of [ 59378-87-9 ]

[ 59378-87-9 ] Synthesis Path-Upstream 1~1

1
[ 59378-87-9 ]
[ 5747-92-2 ]

Reference： [1] Molecules, 2017, vol. 22, # 10,

[ 59378-87-9 ] Synthesis Path-Downstream 1~10

1
[ 123-75-1 ]
[ 64-18-6 ]
[ 59378-87-9 ]
[ 56-40-6 ]
[ 609-36-9 ]

Reference： [1]Chemistry Letters,1980,p. 73 - 76

2
[ 123-75-1 ]
[ 141-53-7 ]
[ 59378-87-9 ]
[ 56-40-6 ]
[ 609-36-9 ]

Reference： [1]Chemistry Letters,1980,p. 73 - 76

3
[ 59378-87-9 ]
[ 3917-41-7 ]
C₂₀H₂₉NO₂ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1984,vol. 67,p. 1254 - 1273

4
[ 59378-87-9 ]
[ 116-31-4 ]
C₂₅H₃₅NO₂ [ No CAS ]

Reference： [1]Helvetica Chimica Acta,1984,vol. 67,p. 1254 - 1273

5
[ 59378-87-9 ]
[ 956907-14-5 ]
1-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]pyrrolidine-3-carboxylic acid [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
39%	With potassium carbonate; In butan-1-ol; at 120℃; for 1h;Microwave irradiation;	Step 1 A mixture of 6-((6-bromo-1H-[1,2,3]triazolo[4,5-b]pyrazin-1-yl)methyl)quinoline, (350 mg, 1.03 mmol), potassium carbonate (436 mg, 3.16 mmol), and 3-pyrrolidine carboxylic acid (236 mg, 2.05 mmol) in n-butanol (10.0 mL) was heated in the microwave at 120 C. for 60 minutes. The reaction mixture was cooled to room temperature, filtered, rinsed with ethyl acetate, and the filtrate was concentrated. The crude product was purified by flash chromatography using a Horizon purification system on a 25S column eluding with chloroform containing 0.1% acetic acid/methanol (0.5-7%) to afford 1-[1-(quinolin-6-ylmethyl)-1H-[1,2,3]triazolo[4,5-b]pyrazin-6-yl]<strong>[59378-87-9]pyrrolidine-3-carboxylic acid</strong> (152 mg, 39%). 1H NMR (400 MHz, DMSO-d6) delta ppm 2.72-2.81 (m, 1H) 2.81-2.91 (m, 1H) 3.77-3.87 (m, 1H) 4.12-4.31 (m, 2H) 4.32-4.44 (m, 2H) 6.51 (s, 2H) 8.12 (dd, J=8.34, 4.29 Hz, 1H) 8.35 (dd, J=8.84, 2.02 Hz, 1H) 8.53 (d, J=1.52 Hz, 1H) 8.59 (d, J=8.59 Hz, 1H) 8.83 (s, 1H) 8.95 (dd, J=8.34, 1.01 Hz, 1H) 9.48 (dd, J=4.17, 1.64 Hz, 1H) 12.97 (s, 1H)

Reference： [1]Patent: US2007/265272,2007,A1 .Location in patent: Page/Page column 29

6
[ 59378-87-9 ]
8-(3-carboxy-1-pyrrolidinyl)-1-cyclopropyl-7-fluoro-9-methyl-4(H)-4-oxoquinolizine-3-carboxylic acid [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4202 - 4213

7
[ 104396-03-4 ]
[ 59378-87-9 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1957,vol. 77,p. 568
Chem.Abstr.,1957,p. 16422

8
[ 103393-30-2 ]
[ 59378-87-9 ]

Reference： [1]Yakugaku Zasshi/Journal of the Pharmaceutical Society of Japan,1957,vol. 77,p. 568
Chem.Abstr.,1957,p. 16422

9
[ 59378-87-9 ]
[ 401566-69-6 ]
[ 1114779-72-4 ]

Yield	Reaction Conditions	Operation in experiment
	With N-ethyl-N,N-diisopropylamine; In N,N-dimethyl acetamide; at 120℃; for 18h;	(a) 1-[3-Chloro-5-(ethoxycarbonyl)pyridin-2-yl]pyrroIidine-3-carboxylic acid; 5,6-Dichloro- nicotinic acid ethyl ester (0.765 g, 0.35 mmol) and 3-pyrrolidine carboxylic acid (0.060 g, 0.52 mmol) were suspended in DMA (3 mL). DIPEA (0.18 1.041) was added to the system heated at 120 C for 18. The reaction mixture was cooled to room temperature and concentrated under reduced pressure to afford the crude material. The crude material was partitioned between DCM (70mL) and IN HCl (40mL) and the organics separated. The organics were dried (Mg5O4) and concentrated under reduced pressure to afford 1-[3-chloro-5-(ethoxycarbonyl)pyridin-2-yl]<strong>[59378-87-9]pyrrolidine-3-carboxylic acid</strong> as a solid crude product, which was used without further purification.

Reference： [1]Patent: WO2006/73361,2006,A1 .Location in patent: Page/Page column 112

10
[ 59378-87-9 ]
[ 1070-19-5 ]
DMF-H₂ O [ No CAS ]
[ 5731-18-0 ]
[ 72925-16-7 ]

Yield	Reaction Conditions	Operation in experiment
	With triethylamine;palladium on charcoal; In acetic acid;	EXAMPLE 13 1-(t-Butyloxycarbonyl)-<strong>[59378-87-9]3-pyrrolidinecarboxylic acid</strong> A solution of 205 g. (1 mol.) of N-benzyl<strong>[59378-87-9]pyrrolidine-3-carboxylic acid</strong> (CA, 64 14173d) is dissolved in glacial acetic acid (1 l.) and hydrogenated in the presence of 40 g. of 10% palladium on charcoal until no more starting material is detected by TLC. The catalyst is filtered off and the filtrate is concentrated to dryness in vacuo. The residual 3-pyrrolidine carboxylic acid is dissolved in a mixture of DMF-H2 O (2:1) (2 liters), triethylamine (1 mol.), t-butoxycarbonyl azide (1.5 mol.) is added and the mixture is stirred at room temperature for two days. Periodically the pH is tested with pH paper, and after twenty-four hours more azide (0.5 mol.) is added. The solvent is concentrated in vacuo to remove the DMF, the aqueous phase is acidified with citric acid (to pH 2-3) and extracted with ethyl acetate. The organic phase is concentrated to dryness in vacuo to yield the product 1-(t-butyloxycarbonyl)-<strong>[59378-87-9]3-pyrrolidinecarboxylic acid</strong>.

Reference： [1]Patent: US3976660,1976,A

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Isomers

Technical Information

? Arndt-Eistert Homologation ? Hunsdiecker-Borodin Reaction ? Passerini Reaction ? Preparation of Amines ? Preparation of Carboxylic Acids ? Reactions of Amines ? Reactions of Carboxylic Acids ? Schmidt Reaction ? Specialized Acylation Reagents-Ketenes ? Ugi Reaction

Historical Records

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[ 59378-87-9 ]

Amino Acid Derivatives

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P222	Do not allow contact with air.
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P242	Use only non-sparking tools.
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P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
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P270	Do not eat, drink or smoke when using this product.
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P310	Immediately call a POISON CENTER or doctor/physician.
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P321
P322
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P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
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[ CAS No. 59378-87-9 ] {[proInfo.proName]}

Quality Control of [ 59378-87-9 ]

Related Doc. of [ 59378-87-9 ]

Product Details of [ 59378-87-9 ]

Calculated chemistry of [ 59378-87-9 ] Expand+

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 59378-87-9 ]

Application In Synthesis of [ 59378-87-9 ]

[ 59378-87-9 ] Synthesis Path-Upstream 1~1

[ 59378-87-9 ] Synthesis Path-Downstream 1~10

Technical Information

Related Functional Groups of [ 59378-87-9 ]

Amino Acid Derivatives

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 59378-87-9 ]