2-(adamantan-1-yl)-2-aminoacetic acid

• ChemBase ID: 24946
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C12(C(C(=O)O)N)CC3CC(C2)CC(C1)C3
• Canonical SMILES: NC(C12CC3CC(C2)CC(C1)C3)C(=O)O
• InChI: InChI=1S/C12H19NO2/c13-10(11(14)15)12-4-7-1-8(5-12)3-9(2-7)6-12/h7-10H,1-6,13H2,(H,14,15)
• InChIKey: NJRFVURYVWPLKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2-aminoacetic acid
• IUPAC Traditional name: adamantan-1-yl(amino)acetic acid
• Synonyms: 2-(adamantan-1-yl)-2-aminoacetic acid; 1-Adamantyl(amino)acetic acid

Database IDs

• CAS Number: 60256-21-5
• MDL Number: MFCD01838120
• PubChem SID: 160988253
• PubChem CID: 3157067

CALCULATED PROPERTIES

• Acid pKa: 2.537604
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.77141345
• LogD (pH = 7.4): -0.7761775
• Log P: -0.77128756
• Molar Refractivity: 55.9332 cm^3
• Polarizability: 22.688913 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.465

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%