methyl 4-amino-2-methylbenzoate

• ChemBase ID: 69660
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1c(cc(cc1)N)C)OC
• Canonical SMILES: COC(=O)c1ccc(cc1C)N
• InChI: InChI=1S/C9H11NO2/c1-6-5-7(10)3-4-8(6)9(11)12-2/h3-5H,10H2,1-2H3
• InChIKey: NRTWXBXJSGGTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-2-methylbenzoate
• IUPAC Traditional name: methyl 4-amino-2-methylbenzoate
• Synonyms: 5-Amino-2-(methoxycarbonyl)toluene; 4-(Methoxycarbonyl)-3-methylaniline; Methyl 4-amino-2-methylbenzoate; 4-Amino-2-methyl-benzoic acid methyl ester

Database IDs

• CAS Number: 6933-47-7
• MDL Number: MFCD08458829
• PubChem SID: 162035386
• PubChem CID: 11672721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6598437
• LogD (pH = 7.4): 1.6612009
• Log P: 1.6612182
• Molar Refractivity: 47.8249 cm^3
• Polarizability: 17.653887 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 1.893

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%