5-amino-2-methoxybenzoic acid

• ChemBase ID: 141570
• Molecular Formular: C8H9NO3
• Molecular Mass: 167.16196
• Monoisotopic Mass: 167.05824315
• SMILES: COc1ccc(cc1C(=O)O)N
• Canonical SMILES: COc1ccc(cc1C(=O)O)N
• InChI: InChI=1S/C8H9NO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
• InChIKey: LWWPSEIFAKNPKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-methoxybenzoic acid
• IUPAC Traditional name: 5-amino-2-methoxybenzoic acid
• Synonyms: 5-Amino-2-methoxybenzoic acid; 5-amino-2-methoxybenzoic acid; 5-氨基-2-甲氧基苯甲酸

Database IDs

• CAS Number: 3403-47-2
• MDL Number: MFCD09260887
• PubChem SID: 162235804
• PubChem CID: 13549244

CALCULATED PROPERTIES

• Acid pKa: 2.9485607
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6330015
• LogD (pH = 7.4): -2.114861
• Log P: -0.41796312
• Molar Refractivity: 44.4778 cm^3
• Polarizability: 16.356447 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 161-166 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C8H9NO3

DETAILS

Sigma Aldrich - 688576

Packaging
1, 5 g in glass bottle