3-amino-5-hydroxybenzoic acid hydrochloride

• ChemBase ID: 75988
• Molecular Formular: C7H8ClNO3
• Molecular Mass: 189.59632
• Monoisotopic Mass: 189.0192708
• SMILES: Nc1cc(cc(c1)C(=O)O)O.Cl
• Canonical SMILES: Nc1cc(O)cc(c1)C(=O)O.Cl
• InChI: InChI=1S/C7H7NO3.ClH/c8-5-1-4(7(10)11)2-6(9)3-5;/h1-3,9H,8H2,(H,10,11);1H
• InChIKey: CXESTILCPSBCGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-hydroxybenzoic acid hydrochloride
• IUPAC Traditional name: AHBA hydrochloride
• Synonyms: 3-Amino-5-hydroxybenzoic acid hydrochloride; 3-Carboxy-5-hydroxyanilne hydrochloride; 3-Amino-5-carboxyphenol hydrochloride; 3-Amino-5-hydroxybenzoic acid hydrochloride 95%; 3-amino-5-hydroxybenzoic acid hydrochloride hydrate; 3-AMino-5-hydroxybenzoic acid hydrochloride

Database IDs

• CAS Number: 14206-69-0
• MDL Number: MFCD00043420; MFCD18432762
• Beilstein Number: 5305404
• PubChem SID: 162040906
• PubChem CID: 24229779

CALCULATED PROPERTIES

• Acid pKa: 4.5635037
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5119757
• LogD (pH = 7.4): -2.2827158
• Log P: 0.3433316
• Molar Refractivity: 39.9955 cm^3
• Polarizability: 14.462586 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ≥300 °C

Safety Information

• Storage Warning: Harmful/Irritant
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97.0% (HPLC); 95%; 97%; 97.0-103.0% (AT)
• Empirical Formula (Hill Notation): C7H7NO3 · HCl

DETAILS

Sigma Aldrich - 05881

Biochem/physiol Actions
Metabolite in the amino-shikimate pathway1