methyl 4-amino-3-methylbenzoate

• ChemBase ID: 40167
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1cc(c(cc1)N)C)OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)C)N
• InChI: InChI=1S/C9H11NO2/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5H,10H2,1-2H3
• InChIKey: ZHIPSMIKSRYZFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-methylbenzoate
• IUPAC Traditional name: methyl 4-amino-3-methylbenzoate
• Synonyms: Methyl 4-amino-3-methylbenzenecarboxylate; 4-(Methoxycarbonyl)-2-methylaniline; 2-Amino-5-(methoxycarbonyl)toluene; Methyl 4-amino-3-methylbenzoate 98%; methyl 4-amino-3-methylbenzoate

Database IDs

• CAS Number: 18595-14-7
• MDL Number: MFCD00102230
• PubChem SID: 162044930
• PubChem CID: 2736799

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6606299
• LogD (pH = 7.4): 1.6612108
• Log P: 1.6612182
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.652811 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117°C; 116 - 118°C; 117 - 119 °C; 117-119°C
• Hydrophobicity(logP): 1.843

Safety Information

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

Product Information

• Purity: > 95%; >95%; 95%; 95+%; 97%