1-carbamimidamido-N-(7-hydroxynaphthalen-1-yl)methanimidamide hydrochloride

• ChemBase ID: 112189
• Molecular Formular: C12H14ClN5O
• Molecular Mass: 279.72546
• Monoisotopic Mass: 279.08868777
• SMILES: Cl.NC(=N)NC(=N)Nc1c2cc(O)ccc2ccc1
• Canonical SMILES: NC(=N)NC(=N)Nc1cccc2c1cc(O)cc2.Cl
• InChI: InChI=1S/C12H13N5O.ClH/c13-11(14)17-12(15)16-10-3-1-2-7-4-5-8(18)6-9(7)10;/h1-6,18H,(H6,13,14,15,16,17);1H
• InChIKey: SYKXVZPQFBJYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-carbamimidamido-N-(7-hydroxynaphthalen-1-yl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-carbamimidamido-N-(7-hydroxynaphthalen-1-yl)methanimidamide hydrochloride
• Synonyms: 1-BIGUANIDO-7-NAPHTHOL HYDROCHLORIDE

Database IDs

• PubChem SID: 162106719
• PubChem CID: 11970401

CALCULATED PROPERTIES

• Acid pKa: 10.108285
• H Acceptors: 6
• H Donor: 6
• LogD (pH = 5.5): -3.0239654
• LogD (pH = 7.4): -1.0653901
• Log P: 0.9447982
• Molar Refractivity: 91.3375 cm^3
• Polarizability: 26.974543 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 05222855

MP Biomedicals Rare Chemical collection