2-[1-(methylamino)cyclohexyl]acetic acid hydrochloride

• ChemBase ID: 278850
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: C(C(=O)O)C1(NC)CCCCC1.Cl
• Canonical SMILES: CNC1(CCCCC1)CC(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-10-9(7-8(11)12)5-3-2-4-6-9;/h10H,2-7H2,1H3,(H,11,12);1H
• InChIKey: UJVDTLLJSASVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(methylamino)cyclohexyl]acetic acid hydrochloride
• IUPAC Traditional name: [1-(methylamino)cyclohexyl]acetic acid hydrochloride
• Synonyms: 2-[1-(methylamino)cyclohexyl]acetic acid hydrochloride

Database IDs

• MDL Number: MFCD20233539
• PubChem SID: 164334760
• PubChem CID: 54595015

CALCULATED PROPERTIES

• Acid pKa: 4.063973
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2391664
• LogD (pH = 7.4): -1.2265817
• Log P: -1.2267188
• Molar Refractivity: 46.3812 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): -0.818

Product Information

• Purity: 95%