3-amino-N'-hydroxybenzene-1-carboximidamide

• ChemBase ID: 121086
• Molecular Formular: C7H9N3O
• Molecular Mass: 151.16586
• Monoisotopic Mass: 151.07456192
• SMILES: C(=N\O)(/c1cc(N)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)N)\N
• InChI: InChI=1S/C7H9N3O/c8-6-3-1-2-5(4-6)7(9)10-11/h1-4,11H,8H2,(H2,9,10)
• InChIKey: OPGWBTKZYLRPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N'-hydroxybenzene-1-carboximidamide; (Z)-3-amino-N'-hydroxybenzene-1-carboximidamide
• IUPAC Traditional name: 3-amino-N'-hydroxybenzenecarboximidamide; (Z)-3-amino-N'-hydroxybenzene-1-carboximidamide
• Synonyms: 3-Aminobenzamide oxime; (Z)-3-amino-N'-hydroxybenzimidamide; 3-amino-N'-hydroxybenzene-1-carboximidamide

Database IDs

• CAS Number: 100524-07-0
• MDL Number: MFCD08061150; MFCD07369812
• PubChem SID: 162215439
• PubChem CID: 16773849

CALCULATED PROPERTIES

• Acid pKa: 10.110485
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.14111473
• LogD (pH = 7.4): 0.0572424
• Log P: 0.06160661
• Molar Refractivity: 43.7806 cm^3
• Polarizability: 15.854651 Å^3
• Polar Surface Area: 84.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-127 °C
• Hydrophobicity(logP): -0.203

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 2811 6.1/PG 3

Product Information

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

DETAILS

Sigma Aldrich - 724890

Packaging
1 g in glass bottle