bicyclo[2.2.1]hept-5-en-2-ylmethanamine

• ChemBase ID: 35250
• Molecular Formular: C8H13N
• Molecular Mass: 123.19552
• Monoisotopic Mass: 123.10479942
• SMILES: C1=CC2CC1C(C2)CN
• Canonical SMILES: NCC1CC2CC1C=C2
• InChI: InChI=1S/C8H13N/c9-5-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-5,9H2
• InChIKey: XLBALIGLOMYEKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 95-10-3
• MDL Number: MFCD07369043
• PubChem SID: 160998557
• PubChem CID: 247182

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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

InterBioScreen - BB_SC-4750

2 Isomers