2-azaspiro[3.3]heptane-6-carboxylic acid hydrochloride

• ChemBase ID: 272604
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C12(CC(C(=O)O)C1)CNC2.Cl
• Canonical SMILES: OC(=O)C1CC2(C1)CNC2.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-6(10)5-1-7(2-5)3-8-4-7;/h5,8H,1-4H2,(H,9,10);1H
• InChIKey: YLNGFCGWPXZLRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-azaspiro[3.3]heptane-6-carboxylic acid hydrochloride
• IUPAC Traditional name: 2-azaspiro[3.3]heptane-6-carboxylic acid hydrochloride
• Synonyms: 2-azaspiro[3.3]heptane-6-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD11858156
• PubChem SID: 164328514
• PubChem CID: 43811009

CALCULATED PROPERTIES

• Acid pKa: 4.2343135
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6195416
• LogD (pH = 7.4): -2.6012526
• Log P: -2.6013637
• Molar Refractivity: 35.3878 cm^3
• Polarizability: 14.237042 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): -3.097

Product Information

• Purity: 95%