3-(aminomethyl)adamantane-1-carboxylic acid hydrochloride

• ChemBase ID: 55448
• Molecular Formular: C12H20ClNO2
• Molecular Mass: 245.7457
• Monoisotopic Mass: 245.11825657
• SMILES: C1C2(CC3CC1CC(C2)(C3)CN)C(=O)O.Cl
• Canonical SMILES: NCC12CC3CC(C1)CC(C2)(C3)C(=O)O.Cl
• InChI: InChI=1S/C12H19NO2.ClH/c13-7-11-2-8-1-9(3-11)5-12(4-8,6-11)10(14)15;/h8-9H,1-7,13H2,(H,14,15);1H
• InChIKey: JUMBJSLQQRRJAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)adamantane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)adamantane-1-carboxylic acid hydrochloride
• Synonyms: 3-(Aminomethyl)adamantane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16621740
• PubChem SID: 162060211
• PubChem CID: 56773572

CALCULATED PROPERTIES

• Acid pKa: 4.3719125
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.99593866
• LogD (pH = 7.4): -0.9718031
• Log P: -0.9715405
• Molar Refractivity: 56.2956 cm^3
• Polarizability: 22.688913 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false