(1S,2R,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine

• ChemBase ID: 238178
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: C1=C[C@H]2C[C@@H]1[C@@H](C2)CN
• Canonical SMILES: NC[C@@H]1C[C@@H]2C[C@H]1C=C2
• InChI: InChI=1S/C8H13N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5,9H2/t6-,7+,8-/m0/s1
• InChIKey: XLBALIGLOMYEKN-RNJXMRFFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine
• IUPAC Traditional name: (1S,2R,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine
• Synonyms: (1S,2R,4S)-bicyclo[2.2.1]hept-5-en-2-ylmethanamine

Database IDs

• MDL Number: MFCD19237917
• PubChem SID: 164294088
• PubChem CID: 11885373

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.231272
• LogD (pH = 7.4): -1.8094635
• Log P: 0.79264635
• Molar Refractivity: 39.4744 cm^3
• Polarizability: 15.31781 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.777

Product Information

• Purity: 95%