(Z)-N'-hydroxyisoquinoline-1-carboximidamide

• ChemBase ID: 274173
• Molecular Formular: C10H9N3O
• Molecular Mass: 187.19796
• Monoisotopic Mass: 187.07456192
• SMILES: c1(/C(=N/O)/N)c2c(ccn1)cccc2
• Canonical SMILES: O/N=C(/c1nccc2c1cccc2)\N
• InChI: InChI=1S/C10H9N3O/c11-10(13-14)9-8-4-2-1-3-7(8)5-6-12-9/h1-6,14H,(H2,11,13)
• InChIKey: PEFSLZSCHFLCTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (Z)-N'-hydroxyisoquinoline-1-carboximidamide
• IUPAC Traditional name: (Z)-N'-hydroxyisoquinoline-1-carboximidamide
• Synonyms: N'-hydroxyisoquinoline-1-carboximidamide

Database IDs

• MDL Number: MFCD05663242
• PubChem SID: 164330083
• PubChem CID: 12536659

CALCULATED PROPERTIES

• Acid pKa: 10.621287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0465256
• LogD (pH = 7.4): 1.0478544
• Log P: 1.0481873
• Molar Refractivity: 53.0015 cm^3
• Polarizability: 21.335032 Å^3
• Polar Surface Area: 71.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 1.902

Product Information

• Purity: 95%