methyl 4-[(methylamino)methyl]benzoate hydrochloride

• ChemBase ID: 255722
• Molecular Formular: C10H14ClNO2
• Molecular Mass: 215.67666
• Monoisotopic Mass: 215.07130637
• SMILES: C(=O)(c1ccc(cc1)CNC)OC.Cl
• Canonical SMILES: CNCc1ccc(cc1)C(=O)OC.Cl
• InChI: InChI=1S/C10H13NO2.ClH/c1-11-7-8-3-5-9(6-4-8)10(12)13-2;/h3-6,11H,7H2,1-2H3;1H
• InChIKey: YHSLJDKSLVUFDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(methylamino)methyl]benzoate hydrochloride
• IUPAC Traditional name: methyl 4-[(methylamino)methyl]benzoate hydrochloride
• Synonyms: methyl 4-[(methylamino)methyl]benzoate hydrochloride

Database IDs

• MDL Number: MFCD09971669
• PubChem SID: 164311632
• PubChem CID: 43810593

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.6185253
• LogD (pH = 7.4): -0.43379056
• Log P: 1.5350716
• Molar Refractivity: 51.3313 cm^3
• Polarizability: 19.949894 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211 - 213°C
• Hydrophobicity(logP): 1.479

Product Information

• Purity: 95%