N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride

• ChemBase ID: 278149
• Molecular Formular: C9H18ClNO
• Molecular Mass: 191.69832
• Monoisotopic Mass: 191.10769188
• SMILES: C1(C2C(C1NC)CCO2)(C)C.Cl
• Canonical SMILES: CNC1C2CCOC2C1(C)C.Cl
• InChI: InChI=1S/C9H17NO.ClH/c1-9(2)7(10-3)6-4-5-11-8(6)9;/h6-8,10H,4-5H2,1-3H3;1H
• InChIKey: DXJPFTSZPLRLDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride
• IUPAC Traditional name: N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride
• Synonyms: N,7,7-trimethyl-2-oxabicyclo[3.2.0]heptan-6-amine hydrochloride

Database IDs

• MDL Number: MFCD19982511
• PubChem SID: 164334059
• PubChem CID: 53621896

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4228961
• LogD (pH = 7.4): -1.8898972
• Log P: 0.8055405
• Molar Refractivity: 44.2832 cm^3
• Polarizability: 18.067194 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%