5-acetyl-2-amino-4-hydroxybenzoic acid

• ChemBase ID: 79818
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: O=C(c1c(cc(c(c1)C(=O)C)O)N)O
• Canonical SMILES: CC(=O)c1cc(C(=O)O)c(cc1O)N
• InChI: InChI=1S/C9H9NO4/c1-4(11)5-2-6(9(13)14)7(10)3-8(5)12/h2-3,12H,10H2,1H3,(H,13,14)
• InChIKey: RFJGMYWLVDNFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-2-amino-4-hydroxybenzoic acid
• IUPAC Traditional name: 5-acetyl-2-amino-4-hydroxybenzoic acid
• Synonyms: 5-acetyl-2-amino-4-hydroxybenzoic acid

Database IDs

• CAS Number: 115651-29-1
• MDL Number: MFCD00205626
• PubChem SID: 162044581
• PubChem CID: 2775495

CALCULATED PROPERTIES

• Acid pKa: 4.838874
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6068873
• LogD (pH = 7.4): -1.1648514
• Log P: 1.3559849
• Molar Refractivity: 50.3983 cm^3
• Polarizability: 18.23327 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%