(2s,5r)-2-amino-5-hydroxyadamantane-2-carboxylic acid hydrochloride

• ChemBase ID: 281448
• Molecular Formular: C11H18ClNO3
• Molecular Mass: 247.71852
• Monoisotopic Mass: 247.09752112
• SMILES: [C@]1(C2C[C@]3(CC1CC(C2)C3)O)(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@]1(N)C2CC3CC1C[C@@](C2)(C3)O.Cl
• InChI: InChI=1S/C11H17NO3.ClH/c12-11(9(13)14)7-1-6-2-8(11)5-10(15,3-6)4-7;/h6-8,15H,1-5,12H2,(H,13,14);1H/t6?,7?,8?,10-,11-
• InChIKey: PPXGLUSGXDKYMX-INXKUMSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2s,5r)-2-amino-5-hydroxyadamantane-2-carboxylic acid hydrochloride
• IUPAC Traditional name: (2s,5r)-2-amino-5-hydroxyadamantane-2-carboxylic acid hydrochloride
• Synonyms: 2-amino-5-hydroxyadamantane-2-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858199
• PubChem SID: 180666979
• PubChem CID: 45792567

CALCULATED PROPERTIES

• Acid pKa: 2.252285
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3212678
• LogD (pH = 7.4): -2.3233836
• Log P: -2.3211925
• Molar Refractivity: 53.1755 cm^3
• Polarizability: 21.50558 Å^3
• Polar Surface Area: 83.55 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.342

Product Information

• Purity: 95%