4-aminobenzene-1-carboximidamide dihydrochloride

• ChemBase ID: 123816
• Molecular Formular: C7H11Cl2N3
• Molecular Mass: 208.08834
• Monoisotopic Mass: 207.03300273
• SMILES: C(=N)(c1ccc(N)cc1)N.Cl.Cl
• Canonical SMILES: Nc1ccc(cc1)C(=N)N.Cl.Cl
• InChI: InChI=1S/C7H9N3.2ClH/c8-6-3-1-5(2-4-6)7(9)10;;/h1-4H,8H2,(H3,9,10);2*1H
• InChIKey: GHEHNICLPWTXJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminobenzene-1-carboximidamide dihydrochloride
• IUPAC Traditional name: 4-aminobenzamidine dihydrochloride
• Synonyms: 4-aminobenzimidamide dihydrochloride; 4-Aminobenzamidine dihydrochloride; 4-Aminobenzamidine dihydrochloride; 4-氨基苯甲脒 二盐酸盐

Database IDs

• CAS Number: 2498-50-2
• EC Number: 219-692-2
• MDL Number: MFCD00013001
• Beilstein Number: 3692927
• PubChem SID: 162218169; 24888449
• PubChem CID: 75626

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.3512337
• LogD (pH = 7.4): -2.349922
• Log P: 0.064788334
• Molar Refractivity: 52.4309 cm^3
• Polarizability: 15.158364 Å^3
• Polar Surface Area: 75.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: CV6126500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Salt Data: 2 HCl
• Linear Formula: H2NC6H4C(=NH)NH2·2HCl

DETAILS

Sigma Aldrich - 857661

Packaging
1, 10, 50 g in glass bottle
Application
Used as a ligand in affinity chromatography for purification and immobilization of enzymes.1,2,3