6-amino-2-azaspiro[3.3]heptane-6-carboxylic acid dihydrochloride

• ChemBase ID: 281371
• Molecular Formular: C7H14Cl2N2O2
• Molecular Mass: 229.10426
• Monoisotopic Mass: 228.04323306
• SMILES: C1(C(=O)O)(CC2(C1)CNC2)N.Cl.Cl
• Canonical SMILES: OC(=O)C1(N)CC2(C1)CNC2.Cl.Cl
• InChI: InChI=1S/C7H12N2O2.2ClH/c8-7(5(10)11)1-6(2-7)3-9-4-6;;/h9H,1-4,8H2,(H,10,11);2*1H
• InChIKey: YCBXZTYTMSDKJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11858157
• PubChem SID: 180666902
• PubChem CID: 43811010

CALCULATED PROPERTIES

• Acid pKa: 2.3053997
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -6.5904016
• LogD (pH = 7.4): -5.590455
• Log P: -3.7841551
• Molar Refractivity: 38.5993 cm^3
• Polarizability: 15.7664 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.891

Product Information

• Purity: 95%