8-aminocubane-1-carboxylic acid hydrochloride

• ChemBase ID: 280850
• Molecular Formular: C9H10ClNO2
• Molecular Mass: 199.6342
• Monoisotopic Mass: 199.04000625
• SMILES: C12(C3C4C5(C(C14)C2C35)N)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12C3C4C2C2C1C3C42N.Cl
• InChI: InChI=1S/C9H9NO2.ClH/c10-9-4-1-5(9)3-6(9)2(4)8(1,3)7(11)12;/h1-6H,10H2,(H,11,12);1H
• InChIKey: ZVSHIUIYOQMWFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-aminocubane-1-carboxylic acid hydrochloride
• IUPAC Traditional name: 8-aminocubane-1-carboxylic acid hydrochloride
• Synonyms: 4-aminocubane-1-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971707
• PubChem SID: 180666381
• PubChem CID: 43810882

CALCULATED PROPERTIES

• Acid pKa: 3.741664
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.5240288
• LogD (pH = 7.4): -3.5186186
• Log P: -3.5182884
• Molar Refractivity: 38.4809 cm^3
• Polarizability: 15.758961 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -4.518

Product Information

• Purity: 95%