cyclohexyl 4-amino-4-methylpentanoate hydrochloride

• ChemBase ID: 275300
• Molecular Formular: C12H24ClNO2
• Molecular Mass: 249.77746
• Monoisotopic Mass: 249.14955669
• SMILES: C(=O)(OC1CCCCC1)CCC(N)(C)C.Cl
• Canonical SMILES: O=C(OC1CCCCC1)CCC(N)(C)C.Cl
• InChI: InChI=1S/C12H23NO2.ClH/c1-12(2,13)9-8-11(14)15-10-6-4-3-5-7-10;/h10H,3-9,13H2,1-2H3;1H
• InChIKey: RWQJYGKNTDYFBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl 4-amino-4-methylpentanoate hydrochloride
• IUPAC Traditional name: cyclohexyl 4-amino-4-methylpentanoate hydrochloride
• Synonyms: cyclohexyl 4-amino-4-methylpentanoate hydrochloride

Database IDs

• MDL Number: MFCD18917319
• PubChem SID: 164331210
• PubChem CID: 54593623

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0093061
• LogD (pH = 7.4): -0.8071623
• Log P: 2.0205147
• Molar Refractivity: 60.2981 cm^3
• Polarizability: 24.392563 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.69

Product Information

• Purity: 95%