2-[cyclohexyl(methyl)amino]acetic acid hydrochloride

• ChemBase ID: 124999
• Molecular Formular: C9H18ClNO2
• Molecular Mass: 207.69772
• Monoisotopic Mass: 207.1026065
• SMILES: N(CC(=O)O)(C1CCCCC1)C.Cl
• Canonical SMILES: CN(C1CCCCC1)CC(=O)O.Cl
• InChI: InChI=1S/C9H17NO2.ClH/c1-10(7-9(11)12)8-5-3-2-4-6-8;/h8H,2-7H2,1H3,(H,11,12);1H
• InChIKey: SQGOZHOFKBNCID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162219352
• PubChem CID: 52997026

CALCULATED PROPERTIES

• Acid pKa: 2.0371723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2632802
• LogD (pH = 7.4): -1.2633572
• Log P: -1.2632008
• Molar Refractivity: 47.0869 cm^3
• Polarizability: 18.621471 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl