2-(3-aminoadamantan-1-yl)acetic acid

• ChemBase ID: 30944
• Molecular Formular: C12H19NO2
• Molecular Mass: 209.28476
• Monoisotopic Mass: 209.14157885
• SMILES: C12(CC3(CC(C2)CC(C3)C1)N)CC(=O)O
• Canonical SMILES: OC(=O)CC12CC3CC(C1)CC(C2)(C3)N
• InChI: InChI=1S/C12H19NO2/c13-12-4-8-1-9(5-12)3-11(2-8,7-12)6-10(14)15/h8-9H,1-7,13H2,(H,14,15)
• InChIKey: YNPWECOFXFMAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-aminoadamantan-1-yl)acetic acid
• IUPAC Traditional name: (3-aminoadamantan-1-yl)acetic acid
• Synonyms: (3-Amino-adamantan-1-yl)-acetic acid hydrochloride; (3-Amino-adamantan-1-yl)-acetic acid

Database IDs

• CAS Number: 75667-94-6
• MDL Number: MFCD01825638
• PubChem SID: 160994251
• PubChem CID: 2835354

CALCULATED PROPERTIES

• Acid pKa: 4.461922
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4035906
• LogD (pH = 7.4): -1.3728371
• Log P: -1.3731331
• Molar Refractivity: 56.2771 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

• Partition Coefficient: 1.29

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%
• Salt Data: HCl