(1s,3s)-1-aminocyclobutane-1,3-dicarboxylic acid hydrochloride

• ChemBase ID: 280833
• Molecular Formular: C6H10ClNO4
• Molecular Mass: 195.6009
• Monoisotopic Mass: 195.02983549
• SMILES: [C@]1(C(=O)O)(C[C@@H](C(=O)O)C1)N.Cl
• Canonical SMILES: OC(=O)[C@@H]1C[C@@](C1)(N)C(=O)O.Cl
• InChI: InChI=1S/C6H9NO4.ClH/c7-6(5(10)11)1-3(2-6)4(8)9;/h3H,1-2,7H2,(H,8,9)(H,10,11);1H/t3-,6+
• InChIKey: VUKJBSWMLAPJGZ-FWRXRQRWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,3s)-1-aminocyclobutane-1,3-dicarboxylic acid hydrochloride
• IUPAC Traditional name: (1s,3s)-1-aminocyclobutane-1,3-dicarboxylic acid hydrochloride
• Synonyms: (trans)-1-aminocyclobutane-1,3-dicarboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD09971690
• PubChem SID: 180666364
• PubChem CID: 43810872

CALCULATED PROPERTIES

• Acid pKa: 1.7596697
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.4631877
• LogD (pH = 7.4): -6.1507974
• Log P: -3.100464
• Molar Refractivity: 34.0953 cm^3
• Polarizability: 13.802411 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.814

Product Information

• Purity: 95%