benzenecarboximidamide

• ChemBase ID: 2828
• Molecular Formular: C7H8N2
• Molecular Mass: 120.15182
• Monoisotopic Mass: 120.06874827
• SMILES: NC(=N)c1ccccc1
• Canonical SMILES: NC(=N)c1ccccc1
• InChI: InChI=1S/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)
• InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzenecarboximidamide
• IUPAC Traditional name: benzamidine
• Synonyms: Benzamidine; Benzamidine; 苯甲脒

Database IDs

• CAS Number: 618-39-3
• EC Number: 210-546-3
• MDL Number: MFCD00042826
• Beilstein Number: 606020
• PubChem SID: 24847427; 46504844; 160966276
• PubChem CID: 2332; 444655
• CHEBI ID: 41033
• CHEMBL: 20936
• Chemspider ID: 2242
• KEGG ID: C01784
• Wikipedia Title: Benzamidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5216389
• LogD (pH = 7.4): -1.513437
• Log P: 0.8937143
• Molar Refractivity: 47.7305 cm^3
• Polarizability: 14.029147 Å^3
• Polar Surface Area: 49.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.8
• LOG S: -1.64
• Solubility (Water): 3.57e+00 g/l

PROPERTIES

Physical Property

• Melting Point: 65-70 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Pharmacology Properties

• Gene Information: human ... F10(2159), F2(2147), PLAT(5327), PLAU(5328), PLG(5340), PRSS1(5644)

Product Information

• Purity: ≥95.0% (NT)
• Linear Formula: C6H5C(=NH)NH2

DETAILS

DrugBank - DB03127

Drug information: experimental

Sigma Aldrich - 12072

Frequently Asked Questions
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Packaging
10, 50 g in glass bottle