3-aminoadamantane-1-carboxylic acid

• ChemBase ID: 30069
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C12(C(=O)O)CC3(CC(C2)CC(C1)C3)N
• Canonical SMILES: OC(=O)C12CC3CC(C1)CC(C2)(C3)N
• InChI: InChI=1S/C11H17NO2/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)
• InChIKey: ZBPOKYGSYKBAAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminoadamantane-1-carboxylic acid
• IUPAC Traditional name: 3-aminoadamantane-1-carboxylic acid
• Synonyms: 3-Amino-adamantane-1-carboxylic acid; 3-Amino-adamantane-1-carboxylic acid hydrochloride; 3-aminoadamantane-1-carboxylic acid

Database IDs

• CAS Number: 6240-10-4; 6240-01-3
• MDL Number: MFCD01837822
• PubChem SID: 160993376
• PubChem CID: 365221

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

Physical Property

• Partition Coefficient: 2.118

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl