(2s,5r)-2,5-diaminoadamantane-2-carboxylic acid dihydrochloride

• ChemBase ID: 281451
• Molecular Formular: C11H20Cl2N2O2
• Molecular Mass: 283.1947
• Monoisotopic Mass: 282.09018325
• SMILES: [C@]1(C2C[C@]3(CC1CC(C2)C3)N)(C(=O)O)N.Cl.Cl
• Canonical SMILES: OC(=O)[C@]1(N)C2CC3CC1C[C@@](C2)(C3)N.Cl.Cl
• InChI: InChI=1S/C11H18N2O2.2ClH/c12-10-3-6-1-7(4-10)11(13,9(14)15)8(2-6)5-10;;/h6-8H,1-5,12-13H2,(H,14,15);2*1H/t6?,7?,8?,10-,11-
• InChIKey: GAVDLZDDAOJANV-DDZJOSNOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2s,5r)-2,5-diaminoadamantane-2-carboxylic acid dihydrochloride
• IUPAC Traditional name: (2s,5r)-2,5-diaminoadamantane-2-carboxylic acid dihydrochloride
• Synonyms: 2,5-diaminoadamantane-2-carboxylic acid dihydrochloride

Database IDs

• MDL Number: MFCD11858200
• PubChem SID: 180666982
• PubChem CID: 45792568

CALCULATED PROPERTIES

• Acid pKa: 2.4308453
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.441546
• LogD (pH = 7.4): -4.788597
• Log P: -2.7016242
• Molar Refractivity: 54.833 cm^3
• Polarizability: 22.381247 Å^3
• Polar Surface Area: 89.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.163

Product Information

• Purity: 95%