methyl 4-(methylamino)benzoate

• ChemBase ID: 34954
• Molecular Formular: C9H11NO2
• Molecular Mass: 165.18914
• Monoisotopic Mass: 165.0789786
• SMILES: C(=O)(c1ccc(NC)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)NC
• InChI: InChI=1S/C9H11NO2/c1-10-8-5-3-7(4-6-8)9(11)12-2/h3-6,10H,1-2H3
• InChIKey: LLAMGYUWYUMHCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylamino)benzoate
• IUPAC Traditional name: methyl 4-(methylamino)benzoate
• Synonyms: Methyl 4-(methylamino)benzoate; 4-(Methoxycarbonyl)-N-methylaniline; 4-Methylaminobenzoic acid methyl ester; Methyl 4-(methylamino)benzoate; 4-(甲氨基)苯甲酸甲酯

Database IDs

• CAS Number: 18358-63-9
• MDL Number: MFCD00017198
• Beilstein Number: 2803327
• PubChem SID: 160998261
• PubChem CID: 140375

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4476231
• LogD (pH = 7.4): 1.4494772
• Log P: 1.4495009
• Molar Refractivity: 48.2771 cm^3
• Polarizability: 17.728157 Å^3
• Polar Surface Area: 38.33 Å^2

PROPERTIES

Physical Property

• Melting Point: 92-94°C; 92-97°C
• Hydrophobicity(logP): 2.161

Safety Information

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

Product Information

• Purity: 95%; 98%