3-aminobenzene-1-carboximidamide dihydrochloride

• ChemBase ID: 150990
• Molecular Formular: C7H11Cl2N3
• Molecular Mass: 208.08834
• Monoisotopic Mass: 207.03300273
• SMILES: c1cc(cc(c1)N)C(=N)N.Cl.Cl
• Canonical SMILES: Nc1cccc(c1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C7H9N3.2ClH/c8-6-3-1-2-5(4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H
• InChIKey: FKFMMMVFFYPIEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminobenzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 3-aminobenzenecarboximidamide dihydrochloride
• Synonyms: 3-Aminobenzamidine dihydrochloride; 3-aminobenzimidamide dihydrochloride; 3-氨基苯甲脒 二盐酸盐

Database IDs

• CAS Number: 37132-68-6; 3459-67-4
• EC Number: 253-355-0
• MDL Number: MFCD00012974
• PubChem SID: 24888451; 162245149
• PubChem CID: 3084651

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.351204
• LogD (pH = 7.4): -2.345686
• Log P: 0.064788334
• Molar Refractivity: 52.4309 cm^3
• Polarizability: 15.15937 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 262-264 °C(lit.)

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%; 98%
• Linear Formula: H2NC6H4C(=NH)NH2·2HCl

DETAILS

Sigma Aldrich - 857734

Packaging
1 g in glass bottle