methyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride

• ChemBase ID: 276241
• Molecular Formular: C9H16ClNO2
• Molecular Mass: 205.68184
• Monoisotopic Mass: 205.08695644
• SMILES: C1(C2CC(C1N)CC2)C(=O)OC.Cl
• Canonical SMILES: COC(=O)C1C2CCC(C1N)C2.Cl
• InChI: InChI=1S/C9H15NO2.ClH/c1-12-9(11)7-5-2-3-6(4-5)8(7)10;/h5-8H,2-4,10H2,1H3;1H
• InChIKey: ILJKTSDRZGORSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride
• IUPAC Traditional name: methyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride
• Synonyms: methyl 3-aminobicyclo[2.2.1]heptane-2-carboxylate hydrochloride

Database IDs

• MDL Number: MFCD19382096
• PubChem SID: 164332151
• PubChem CID: 54594077

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.555688
• LogD (pH = 7.4): -1.7046033
• Log P: 0.44205505
• Molar Refractivity: 44.405 cm^3
• Polarizability: 18.148947 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.278

Product Information

• Purity: 95%