{[amino(phenylamino)methylidene]amino}methanimidamide

• ChemBase ID: 103921
• Molecular Formular: C8H11N5
• Molecular Mass: 177.20644
• Monoisotopic Mass: 177.10144538
• SMILES: NC(=N)/N=C(\N)/Nc1ccccc1
• Canonical SMILES: N/C(=N\C(=N)N)/Nc1ccccc1
• InChI: InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
• InChIKey: CUQCMXFWIMOWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[amino(phenylamino)methylidene]amino}methanimidamide
• IUPAC Traditional name: {[amino(phenylamino)methylidene]amino}methanimidamide
• Synonyms: N-Phenyl-imidocarbonimidic diamide; 1-PHENYLBIGUANIDE; 1-Phenylbiguanide; 1-苯基双胍

Database IDs

• CAS Number: 102-02-3
• EC Number: 202-998-5
• MDL Number: MFCD00179077
• PubChem SID: 162091467; 24850064
• PubChem CID: 4780

CALCULATED PROPERTIES

• Acid pKa: 19.774036
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0969825
• LogD (pH = 7.4): -2.0851996
• Log P: 0.28632647
• Molar Refractivity: 62.6136 cm^3
• Polarizability: 18.874472 Å^3
• Polar Surface Area: 100.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135-142 °C(lit.)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: DU2450000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: mouse ... Htr3a(15561)

Product Information

• Purity: 98%
• Linear Formula: C6H5NHC(=NH)NHC(=NH)NH2

DETAILS

MP Biomedicals - 02153568

5-HT3 serotonin agonist

Sigma Aldrich - 164216

Packaging
25 g in glass bottle