4-(adamantan-1-yl)-4-aminobutanoic acid

• ChemBase ID: 35818
• Molecular Formular: C14H23NO2
• Molecular Mass: 237.33792
• Monoisotopic Mass: 237.17287898
• SMILES: C12(CC3CC(C1)CC(C2)C3)C(CCC(=O)O)N
• Canonical SMILES: NC(C12CC3CC(C2)CC(C1)C3)CCC(=O)O
• InChI: InChI=1S/C14H23NO2/c15-12(1-2-13(16)17)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12H,1-8,15H2,(H,16,17)
• InChIKey: DDXURTFOYAJBFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantan-1-yl)-4-aminobutanoic acid
• IUPAC Traditional name: 4-(adamantan-1-yl)-4-aminobutanoic acid
• Synonyms: 4-(1-Adamantyl)-4-aminobutanoic acid

Database IDs

• MDL Number: MFCD09035621
• PubChem SID: 160999125
• PubChem CID: 2941691

CALCULATED PROPERTIES

• Acid pKa: 4.541814
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.43588468
• LogD (pH = 7.4): -0.39969563
• Log P: -0.40005717
• Molar Refractivity: 65.3125 cm^3
• Polarizability: 26.366417 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false