methyl 2-amino-3-methylbenzoate

• ChemBase ID: 40154
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: c1(c(c(ccc1)C)N)C(=O)OC
• Canonical SMILES: COC(=O)c1cccc(c1N)C
• InChI: InChI=1S/C9H11NO2/c1-6-4-3-5-7(8(6)10)9(11)12-2/h3-5H,10H2,1-2H3
• InChIKey: VSFYTPXXMLJNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-methylbenzoate
• IUPAC Traditional name: methyl 2-amino-3-methylbenzoate
• Synonyms: 2-(Methoxycarbonyl)-6-methylaniline; 2-Amino-3-(methoxycarbonyl)toluene; Methyl 2-amino-3-methylbenzoate; Methyl 2-amino-3-methylbenzenecarboxylate

Database IDs

• CAS Number: 22223-49-0
• MDL Number: MFCD06200918
• PubChem SID: 162044917
• PubChem CID: 2763406

CALCULATED PROPERTIES

• Acid pKa: 19.441196
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3110757
• LogD (pH = 7.4): 2.3112164
• Log P: 2.3112183
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.654755 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil
• Hydrophobicity(logP): 2.573

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%