methyl 4-(benzylamino)butanoate hydrochloride

• ChemBase ID: 240699
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: C(=O)(OC)CCCNCc1ccccc1.Cl
• Canonical SMILES: COC(=O)CCCNCc1ccccc1.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-15-12(14)8-5-9-13-10-11-6-3-2-4-7-11;/h2-4,6-7,13H,5,8-10H2,1H3;1H
• InChIKey: KRNXSUDEQGNMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(benzylamino)butanoate hydrochloride
• IUPAC Traditional name: methyl 4-(benzylamino)butanoate hydrochloride
• Synonyms: methyl 4-(benzylamino)butanoate hydrochloride

Database IDs

• MDL Number: MFCD22392200
• PubChem SID: 164296609
• PubChem CID: 71756611

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4444824
• LogD (pH = 7.4): -0.16152592
• Log P: 1.6811459
• Molar Refractivity: 59.6141 cm^3
• Polarizability: 23.666656 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.155

Product Information

• Purity: 95%