3-amino-5-methoxybenzoic acid

• ChemBase ID: 141362
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COc1cc(cc(c1)N)C(=O)O
• Canonical SMILES: COc1cc(N)cc(c1)C(=O)O
• InChI: InChI=1S/C8H9NO3/c1-12-7-3-5(8(10)11)2-6(9)4-7/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: DBEMTZANGFGKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-methoxybenzoic acid
• IUPAC Traditional name: 3-amino-5-methoxybenzoic acid
• Synonyms: 3-Amino-5-methoxybenzoic acid; 3-氨基-5-甲氧基苯甲酸

Database IDs

• CAS Number: 74165-74-5
• MDL Number: MFCD07783718
• PubChem SID: 162235596
• PubChem CID: 13874409

CALCULATED PROPERTIES

• Acid pKa: 4.5595107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.37066564
• LogD (pH = 7.4): -2.1394262
• Log P: 0.48684064
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.355465 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180-185 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 694428

Packaging
1, 5 g in glass bottle