3-(4-hydroxyphenyl)propanimidamide hydrochloride

• ChemBase ID: 51236
• Molecular Formular: C9H13ClN2O
• Molecular Mass: 200.66532
• Monoisotopic Mass: 200.07164073
• SMILES: C(=N)(N)CCc1ccc(cc1)O.Cl
• Canonical SMILES: NC(=N)CCc1ccc(cc1)O.Cl
• InChI: InChI=1S/C9H12N2O.ClH/c10-9(11)6-3-7-1-4-8(12)5-2-7;/h1-2,4-5,12H,3,6H2,(H3,10,11);1H
• InChIKey: XPEBDNUCZSZOCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)propanimidamide hydrochloride
• IUPAC Traditional name: 3-(4-hydroxyphenyl)propanimidamide hydrochloride
• Synonyms: 3-(4-Hydroxy-phenyl)-propionamidine hydrochloride

Database IDs

• MDL Number: MFCD16090016
• PubChem SID: 162055999
• PubChem CID: 49757588

CALCULATED PROPERTIES

• Acid pKa: 10.276841
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.3997796
• LogD (pH = 7.4): -1.3415532
• Log P: 0.57188374
• Molar Refractivity: 58.3638 cm^3
• Polarizability: 18.239174 Å^3
• Polar Surface Area: 70.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%