1,3-bis({[4-chloro(2H4)phenyl]methylidene}amino)guanidine hydrochloride

• ChemBase ID: 157211
• Molecular Formular: C15H14Cl3N5
• Molecular Mass: 370.66416
• Monoisotopic Mass: 369.03147851
• SMILES: c1c(ccc(c1)Cl)/C=N/NC(=N)N/N=C/c1ccc(cc1)Cl.Cl
• Canonical SMILES: N=C(N/N=C/c1ccc(cc1)Cl)N/N=C/c1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C15H13Cl2N5.ClH/c16-13-5-1-11(2-6-13)9-19-21-15(18)22-20-10-12-3-7-14(17)8-4-12;/h1-10H,(H3,18,21,22);1H
• InChIKey: LTWIBTYLSRDGHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis({[4-chloro(^2H₄)phenyl]methylidene}amino)guanidine hydrochloride
• IUPAC Traditional name: 1,3-bis({[4-chloro(^2H₄)phenyl]methylidene}amino)guanidine hydrochloride
• Synonyms: 1,3-Bis[(4-chlorobenzylidene)amino]guanidine-d8 monohydrochloride; Robenidine-d8 hydrochloride; 1,3-双[(4-氯苯亚甲基)氨基]胍-d8 单盐酸盐; 双氯苄氨胍-d8

Database IDs

• CAS Number: 1173097-77-2
• MDL Number: MFCD10567356
• PubChem SID: 162251348
• PubChem CID: 71312426

CALCULATED PROPERTIES

• Acid pKa: 19.391619
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 4.264113
• LogD (pH = 7.4): 4.3777533
• Log P: 4.379414
• Molar Refractivity: 122.6522 cm^3
• Polarizability: 33.643322 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+8

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Grade: VETRANAL™, analytical standard
• Empirical Formula (Hill Notation): C15D8H5Cl2N5 · HCl

DETAILS

Sigma Aldrich - 32942

Legal Information
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