4-amino-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 143511
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: c1cc(ccc1/C(=N/O)/N)N
• Canonical SMILES: O/N=C(/c1ccc(cc1)N)\N
• InChI: InChI=1S/C7H9N3O/c8-6-3-1-5(2-4-6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)
• InChIKey: CNFNMMJKXWOLPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N'-hydroxybenzene-1-carboximidamide; (Z)-4-amino-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 4-amino-N'-hydroxybenzenecarboximidamide; (Z)-4-amino-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 4-Aminobenzamidoxime; 4-Aminobenzamide oxime; 4-amino-N'-hydroxybenzene-1-carboximidamide; 4-氨基苄氨肟; 4-氨基苯甲酰胺肟

Database IDs

• CAS Number: 277319-62-7
• MDL Number: MFCD08061151; MFCD01604885
• PubChem SID: 162237730
• PubChem CID: 5323507

CALCULATED PROPERTIES

• Acid pKa: 10.792739
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.6259682
• LogD (pH = 7.4): 0.040123045
• Log P: 0.06160661
• Molar Refractivity: 43.7806 cm^3
• Polarizability: 15.853739 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C
• Hydrophobicity(logP): -0.203

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-42/43
• Safety Statements: 22-36/37-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317
• GHS Precautionary statements: P280-P301 + P310
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 95%; 97%
• Empirical Formula (Hill Notation): C7H9N3O

DETAILS

Sigma Aldrich - 722189

Packaging
1 g in glass bottle