3-Amino-5-hydroxybenzoic acid

HCID 127115

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Basic information

CAS: 76045-71-1
Standard SMILES: Nc1cc(O)cc(C(=O)O)c1
InChIKey: QPEJHSFTZVMSJH-UHFFFAOYSA-N
Molecular formula: C7H7NO3
Average molar mass: 153.14 g/mol
Monoisotopic mass: 153.04259309

Names & identifiers

Preferred name: 3-Amino-5-hydroxybenzoic acid
IUPAC: 3-amino-5-hydroxybenzoic acid
English name: 3-AMINO-5-HYDROXYBENZOIC ACID
Molecular formula: C7H7NO3
Molecular weight: 153.14

Names & synonyms

3-Amino-5-hydroxybenzoic acid76045-71-13-AhbaBenzoic acid, 3-amino-5-hydroxy-UJU6MLE7KPCHEBI:29507DTXSID20226947RefChem:911140DTXCID50149438822-406-4AHBA3-amino-5-hydroxy-benzoic acid

Show more names

3-amino-5-hydrobenzoic acid3-Hydro-5-aminobenzoic acid5-hydroxy-3-amino benzoicacidBenzoic acid, 3-amino-5-hydroxy- (9CI)3-amino-5-hydroxy-benzoic acid - [A87381]

MFCD06797571119690-81-25-Amino-3-hydroxybenzoic acid3-Amino-5-hydroxybenzoicAcid3-hydroxy-5-aminobenzoic acid3-amino-5-hydoxybenzoic acidSCHEMBL571808orb1745285

Database identifiers

CAS: 76045-71-1
PubChem CID: 127115
DTXSID: DTXSID20226947
ChEBI: CHEBI:29507
UNII: UJU6MLE7KP
EC Number: 822-406-4
Nikkaji: J35.813D

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 83.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 160

Physicochemical properties

Melting point: 242 °C · 242 °C
Boiling point: 453.4 · 453.4±35.0 °C(Predicted)
Density: 1.491 · 1.491±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
solubility: 1 mg/ml,DMSO: · DMF: 1 mg/ml,DMSO: 3 mg/ml
form: A solid
pka: 10.33 · 10.33±0.10(Predicted)
color: Off-white to yellow
CAS DataBase Reference: 76045 · 76045-71-1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2922500090 · 2922500090

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

Safety data

hs_code: 2922500090
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses3-Amino-5-hydroxybenzoic Acid is used in preparation of Meta-azacyclic Amino Benzoic Acid derivative as pan integrin antagonists useful in treating diseases.