(1r,4s)-4-aminoadamantane-1,4-dicarboxylic acid hydrochloride

• ChemBase ID: 281375
• Molecular Formular: C12H18ClNO4
• Molecular Mass: 275.72862
• Monoisotopic Mass: 275.09243574
• SMILES: [C@]12(C(=O)O)CC3[C@@](C(C1)CC(C2)C3)(C(=O)O)N.Cl
• Canonical SMILES: OC(=O)[C@]12CC3CC(C2)[C@@](C(C1)C3)(N)C(=O)O.Cl
• InChI: InChI=1S/C12H17NO4.ClH/c13-12(10(16)17)7-1-6-2-8(12)5-11(3-6,4-7)9(14)15;/h6-8H,1-5,13H2,(H,14,15)(H,16,17);1H/t6?,7?,8?,11-,12-
• InChIKey: KHCXXCBVPHKLMT-MDJCDIFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4s)-4-aminoadamantane-1,4-dicarboxylic acid hydrochloride
• IUPAC Traditional name: (1r,4s)-4-aminoadamantane-1,4-dicarboxylic acid hydrochloride
• Synonyms: 4-aminoadamantane-1,4-dicarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858163
• PubChem SID: 180666906
• PubChem CID: 43811012

CALCULATED PROPERTIES

• Acid pKa: 2.0437944
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.7181187
• LogD (pH = 7.4): -4.462192
• Log P: -1.5700042
• Molar Refractivity: 57.6857 cm^3
• Polarizability: 23.292019 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.943

Product Information

• Purity: 95%