bicyclo[4.2.0]octa-1,3,5-triene-7-carboximidamide hydrochloride

• ChemBase ID: 247832
• Molecular Formular: C9H11ClN2
• Molecular Mass: 182.65004
• Monoisotopic Mass: 182.06107604
• SMILES: C1(c2c(C1)cccc2)C(=N)N.Cl
• Canonical SMILES: NC(=N)C1Cc2c1cccc2.Cl
• InChI: InChI=1S/C9H10N2.ClH/c10-9(11)8-5-6-3-1-2-4-7(6)8;/h1-4,8H,5H2,(H3,10,11);1H
• InChIKey: YGNFEAHTQCSVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bicyclo[4.2.0]octa-1,3,5-triene-7-carboximidamide hydrochloride
• IUPAC Traditional name: bicyclo[4.2.0]octa-1,3,5-triene-7-carboximidamide hydrochloride
• Synonyms: bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboximidamide hydrochloride

Database IDs

• PubChem SID: 164303742
• PubChem CID: 71758321

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3934367
• LogD (pH = 7.4): -1.3911432
• Log P: 1.0219928
• Molar Refractivity: 54.9944 cm^3
• Polarizability: 16.91237 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 0.509

Product Information

• Purity: 95%