(1R)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride

• ChemBase ID: 281419
• Molecular Formular: C7H12ClNO2
• Molecular Mass: 177.62868
• Monoisotopic Mass: 177.05565631
• SMILES: C12(C(=O)O)CN[C@@H](C1)CC2.Cl
• Canonical SMILES: OC(=O)C12CC[C@H](C2)NC1.Cl
• InChI: InChI=1S/C7H11NO2.ClH/c9-6(10)7-2-1-5(3-7)8-4-7;/h5,8H,1-4H2,(H,9,10);1H/t5-,7?;/m1./s1
• InChIKey: XWVAMMMWNZVEAH-ARDPDPPTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride
• IUPAC Traditional name: (1R)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride
• Synonyms: (1R)-2-azabicyclo[2.2.1]heptane-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD19442677
• PubChem SID: 180666950
• PubChem CID: 45792580

CALCULATED PROPERTIES

• Acid pKa: 3.5500395
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.2971084
• LogD (pH = 7.4): -2.2932103
• Log P: -2.293244
• Molar Refractivity: 35.3609 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

• Hydrophobicity(logP): -2.018

Product Information

• Purity: 95%