[ CAS No. 868387-45-5 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}

Cat. No.: {[proInfo.prAm]}

2D 3D

Structure of 868387-45-5 * Storage: {[proInfo.prStorage]}

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	Inquiry	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,1,item.pr_is_large_size_no_price) ]}	{[ getRatePrice(item.pr_usd, 1,1,item.pr_is_large_size_no_price) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate,item.pr_is_large_size_no_price) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate,item.pr_is_large_size_no_price) ]}	{[ item.pr_usastock ]}		{[ item.pr_chinastock ]}	{[ item.pr_remark ]}	Login		Inquiry

Please Login or Create an Account to: See VIP prices and availability

Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Search after Editing

* Storage: {[proInfo.prStorage]}

* Shipping: {[proInfo.prShipping]}

For Research Only 120K+ Compounds Competitive Price 1-2 Day Shipping

Quality Control of [ 868387-45-5 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 868387-45-5 ]

SDS Specification

Alternatived Products of [ 868387-45-5 ]

Product Details of [ 868387-45-5 ]

CAS No. :	868387-45-5	MDL No. :	MFCD13195314
Formula :	C₉H₁₂BrNO₂S	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	QNGTVGAIEOIQBR-UHFFFAOYSA-N
M.W :	278.17	Pubchem ID :	56763855
Synonyms :

Calculated chemistry of [ 868387-45-5 ] Expand+

Physicochemical Properties

Num. heavy atoms :	14
Num. arom. heavy atoms :	5
Fraction Csp3 :	0.44
Num. rotatable bonds :	4
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	62.26
TPSA :	66.57 ?2

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	Yes
CYP2C9 inhibitor :	Yes
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-5.73 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.77
Log Po/w (XLOGP3) :	3.19
Log Po/w (WLOGP) :	3.67
Log Po/w (MLOGP) :	2.15
Log Po/w (SILICOS-IT) :	2.98
Consensus Log Po/w :	2.95

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.57
Solubility :	0.0741 mg/ml ; 0.000266 mol/l
Class :	Soluble
Log S (Ali) :	-4.26
Solubility :	0.0153 mg/ml ; 0.000055 mol/l
Class :	Moderately soluble
Log S (SILICOS-IT) :	-3.47
Solubility :	0.0947 mg/ml ; 0.00034 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	3.0

Safety of [ 868387-45-5 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P264-P270-P301+P312-P501	UN#:	N/A
Hazard Statements:	H302	Packing Group:	N/A
GHS Pictogram:

Recommend Products

Same Skeleton Products

Related Products

Isomers

Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Bouveault-Blanc Reduction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chan-Lam Coupling Reaction ? Complex Metal Hydride Reductions ? Ester Cleavage ? General Reactivity ? Grignard Reaction ? Hiyama Cross-Coupling Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? Petasis Reaction ? Preparation of Amines ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reactions of Dihalides ? Reactions with Organometallic Reagents ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Ugi Reaction

Historical Records

Related Functional Groups of
[ 868387-45-5 ]

Bromides

[ 78839-75-5 ]

tert-Butyl (2-bromophenyl)carbamate

Similarity: 0.56

[ 21483-64-7 ]

tert-Butyl (2-bromothiophen-3-yl)carbamate

Similarity: 0.56

[ 1255095-03-4 ]

tert-Butyl (2-bromo-4-methylthiazol-5-yl)carbamate

Similarity: 0.55

[ 169303-80-4 ]

tert-Butyl (2-bromo-5-methoxyphenyl)carbamate

Similarity: 0.55

[ 1001419-35-7 ]

tert-Butyl (4-(bromomethyl)thiazol-2-yl)carbamate

Similarity: 0.54

Amides

[ 56267-50-6 ]

tert-Butyl thiophen-2-ylcarbamate

Similarity: 0.86

[ 887475-43-6 ]

tert-Butyl (4-methylthiophen-2-yl)carbamate

Similarity: 0.80

[ 119485-56-2 ]

tert-Butyl (3-iodothiophen-2-yl)carbamate

Similarity: 0.70

[ 89673-36-9 ]

tert-Butyl benzo[b]thiophen-2-ylcarbamate

Similarity: 0.63

[ 1240361-06-1 ]

2-((tert-Butoxycarbonyl)amino)-4,5,6,7-tetrahydrobenzo[b]thiophene-3-carboxylic acid

Similarity: 0.60

Amines