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[ CAS No. 76045-71-1 ] {[proInfo.proName]}

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Chemical Structure| 76045-71-1
Chemical Structure| 76045-71-1
Structure of 76045-71-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 76045-71-1 ]

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Product Details of [ 76045-71-1 ]

CAS No. :76045-71-1 MDL No. :MFCD06797571
Formula : C7H7NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :QPEJHSFTZVMSJH-UHFFFAOYSA-N
M.W : 153.14 Pubchem ID :127115
Synonyms :
Chemical Name :3-Amino-5-hydroxybenzoic acid

Calculated chemistry of [ 76045-71-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 3.0
Molar Refractivity : 39.83
TPSA : 83.55 ?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) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.58
Log Po/w (XLOGP3) : 0.53
Log Po/w (WLOGP) : 0.68
Log Po/w (MLOGP) : -0.7
Log Po/w (SILICOS-IT) : 0.02
Consensus Log Po/w : 0.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.46
Solubility : 5.3 mg/ml ; 0.0346 mol/l
Class : Very soluble
Log S (Ali) : -1.86
Solubility : 2.13 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.82
Solubility : 23.1 mg/ml ; 0.151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 76045-71-1 ]

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

Application In Synthesis of [ 76045-71-1 ]

* 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.

  • Downstream synthetic route of [ 76045-71-1 ]

[ 76045-71-1 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 78238-14-9 ]
  • [ 76045-71-1 ]
YieldReaction ConditionsOperation in experiment
With palladium on activated charcoal; hydrogen; In methanol; under 760.051 Torr; for 2h; Compound 5C was dissolved in methanol (20 mL) and hydrogenated under normal pressure for 2 hours under Pd/C. The diatomaceous earth was filtered to remove Pd/C, and methanol was spun off to obtain a crude product of compound 8D, which was directly taken to the next step.
  • 2
  • [ 14206-69-0 ]
  • [ 76045-71-1 ]
  • 3
  • [ 141726-22-9 ]
  • [ 76045-71-1 ]
  • 4
  • [ 76045-71-1 ]
  • [ 79-04-9 ]
  • [ 216481-95-7 ]
  • 6
  • diazotized 3-acetylamino-5-amino-benzoic acid [ No CAS ]
  • [ 76045-71-1 ]
  • 7
  • [ 76045-71-1 ]
  • sugar in stock culture [ No CAS ]
  • 3-amino-5-hydroxybenzoyl α-L-rhamnopyranoside [ No CAS ]
  • 8
  • [ 3615-55-2 ]
  • [ 138-08-9 ]
  • 3-amino-3-deoxy-D-glucopyranose-6-phosphate [ No CAS ]
  • [ 61857-46-3 ]
  • [ 76045-71-1 ]
  • 4-amino-3,4-dideoxy-D-arabino-heptulosonic acid 7-phosphate [ No CAS ]
  • 9
  • [ 76045-71-1 ]
  • [ 532-55-8 ]
  • [ 726190-34-7 ]
YieldReaction ConditionsOperation in experiment
90% In acetonitrile; at 20℃; for 1h; A mixture of <strong>[76045-71-1]3-amino-5-hydoxybenzoic acid</strong> (30.7 g, 200.7 MMOL) and benzoylisothiocyanate (26.57 g) in acetonitrile (450 mL) was stirred at room temperature for 1 h. The precipitate was filtered and washed with acetonitrile and dried to afford 57.17 g (90%) of the desired product as a YELLOW POWDER. 1H NMR (CD30D) 8 8.01-8. 04 (m, 2H), 7.79 (m, 1 H), 7.69 (m, 1 H), 7.58-7. 63 (m, 2H), 7.37 (m, 1H). ANAL. CALCD FOR C15H12N2SO4 : Mol. Wt, 316.0518. Found. 317.0593 (M+H, HRMS).
  • 10
  • [ 76045-71-1 ]
  • [ 556-61-6 ]
  • [ 717138-32-4 ]
YieldReaction ConditionsOperation in experiment
In DMF (N,N-dimethyl-formamide); 3-Amino-5-hydroxybenzoic acid (2000 g, 13.07 moles) was dissolved in DIMETHYLFORMAMIDE (8 L) and then methyl isothiocyanate (954 g, 13.07 moles) was added and the reaction mixture was stirred overnight. This gave crude N- METHYL-N - (5-HYDROXY-3-CARBOXYPHENYL) thiourea in solution, which was used for the next reaction. 1H NMR (DMSOd6) 8 2. 95 (s, 3H), 7.08 (s, 1H), 7.19 (s, 1H), 7.37 (s, 1H), 7.78 (s, 1H), 9.63 (s, 1H), 9.78 (s, 1H), 12.85 (s, 1H).
  • 11
  • [ 76045-71-1 ]
  • [ 240431-47-4 ]
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