methyl 4-amino-3-hydroxybenzoate

• ChemBase ID: 43702
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: C(=O)(c1cc(c(cc1)N)O)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)O)N
• InChI: InChI=1S/C8H9NO3/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4,10H,9H2,1H3
• InChIKey: OCZXDVNSNDITBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-hydroxybenzoate
• IUPAC Traditional name: methyl 4-amino-3-hydroxybenzoate
• Synonyms: 4-Amino-3-hydroxybenzoic acid methyl ester; Methyl 4-amino-3-hydroxybenzoate; Methyl 4-amino-3-hydroxybenzenecarboxylate; Methyl 4-amino-3-hydroxybenzoate; 4-氨基-3-羟基苯甲酸甲酯

Database IDs

• CAS Number: 63435-16-5
• MDL Number: MFCD00017093
• Beilstein Number: 608716
• PubChem SID: 162048465
• PubChem CID: 7020619

CALCULATED PROPERTIES

• Acid pKa: 9.936836
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84315217
• LogD (pH = 7.4): 0.8429623
• Log P: 0.8442315
• Molar Refractivity: 44.7646 cm^3
• Polarizability: 16.529146 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C; 118-122°C; 119 - 121°C
• Hydrophobicity(logP): 1.134

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: >95%; 95%; 95+%; 98%