3-aminoadamantane-1-carboxylic acid hydrochloride

• ChemBase ID: 120749
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: C12(C(=O)O)CC3(CC(C2)CC(C1)C3)N.Cl
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)N.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c12-11-4-7-1-8(5-11)3-10(2-7,6-11)9(13)14;/h7-8H,1-6,12H2,(H,13,14);1H
• InChIKey: CMUAQGBJDDHTPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoadamantane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-aminoadamantane-1-carboxylic acid hydrochloride
• Synonyms: (1r,3s,5R,7S)-3-aminoadamantane-1-carboxylic acid hydrochloride

Database IDs

• PubChem SID: 162215102
• PubChem CID: 365220

CALCULATED PROPERTIES

• Acid pKa: 4.286757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3261813
• LogD (pH = 7.4): -1.3053433
• Log P: -1.3057295
• Molar Refractivity: 51.7279 cm^3
• Polarizability: 20.85204 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl