methyl 5-amino-2-methylbenzoate

• ChemBase ID: 67328
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(ccc(c1)N)C)OC
• Canonical SMILES: Cc1ccc(cc1C(=O)OC)N
• InChI: InChI=1S/C9H11NO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,10H2,1-2H3
• InChIKey: JNPZKGOLYSCSEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-amino-2-methylbenzoate
• IUPAC Traditional name: methyl 5-amino-2-methylbenzoate
• Synonyms: Methyl 5-amino-2-methylbenzoate

Database IDs

• CAS Number: 18595-12-5
• MDL Number: MFCD08752568
• PubChem SID: 162033064
• PubChem CID: 15049977

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6576476
• LogD (pH = 7.4): 1.6611731
• Log P: 1.6612182
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.653715 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 1.893

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%