2-aminoadamantane-2-carboxylic acid

• ChemBase ID: 24642
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: C1(C2CC3CC1CC(C2)C3)(C(=O)O)N
• Canonical SMILES: OC(=O)C1(N)C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C11H17NO2/c12-11(10(13)14)8-2-6-1-7(4-8)5-9(11)3-6/h6-9H,1-5,12H2,(H,13,14)
• InChIKey: WQMQRNCPZFUGID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-aminoadamantane-2-carboxylic acid
• IUPAC Traditional name: 2-aminoadamantane-2-carboxylic acid
• Synonyms: 2-Aminoadamantane-2-carboxylic acid

Database IDs

• CAS Number: 42381-05-5
• MDL Number: MFCD09264341
• PubChem SID: 160987949
• PubChem CID: 64354

CALCULATED PROPERTIES

• Acid pKa: 2.4424224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.0062237
• LogD (pH = 7.4): -1.0070597
• Log P: -1.0060395
• Molar Refractivity: 51.4934 cm^3
• Polarizability: 20.85204 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false