methyl 3-amino-3-cyclohexylpropanoate hydrochloride

• ChemBase ID: 283394
• Molecular Formular: C10H20ClNO2
• Molecular Mass: 221.7243
• Monoisotopic Mass: 221.11825657
• SMILES: C(C(=O)OC)C(C1CCCCC1)N.Cl
• Canonical SMILES: COC(=O)CC(C1CCCCC1)N.Cl
• InChI: InChI=1S/C10H19NO2.ClH/c1-13-10(12)7-9(11)8-5-3-2-4-6-8;/h8-9H,2-7,11H2,1H3;1H
• InChIKey: HPKGGIKBSIYXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-cyclohexylpropanoate hydrochloride
• IUPAC Traditional name: methyl 3-amino-3-cyclohexylpropanoate hydrochloride
• Synonyms: methyl 3-amino-3-cyclohexylpropanoate hydrochloride

Database IDs

• MDL Number: MFCD06740370
• PubChem SID: 180668925
• PubChem CID: 21845158

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.5853759
• LogD (pH = 7.4): -0.7063114
• Log P: 1.4094815
• Molar Refractivity: 50.8871 cm^3
• Polarizability: 20.710838 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 2.031

Product Information

• Purity: 95%