1-phenylguanidine; carbonic acid

• ChemBase ID: 150768
• Molecular Formular: C8H11N3O3
• Molecular Mass: 197.19124
• Monoisotopic Mass: 197.08004123
• SMILES: c1ccc(cc1)NC(=N)N.C(=O)(O)O
• Canonical SMILES: NC(=N)Nc1ccccc1.OC(=O)O
• InChI: InChI=1S/C7H9N3.CH2O3/c8-7(9)10-6-4-2-1-3-5-6;2-1(3)4/h1-5H,(H4,8,9,10);(H2,2,3,4)
• InChIKey: XDSYAIICRRZSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylguanidine; carbonic acid
• IUPAC Traditional name: soda guanidine, 1-phenyl-, stearate; carbonic acid guanidine, 1-phenyl-, stearate
• Synonyms: Phenylguanidine carbonate salt; 1-Phenylguanidine carbonate; 苯基胍 碳酸盐

Database IDs

• CAS Number: 14018-90-7
• MDL Number: MFCD03427114
• PubChem SID: 24879148; 162244928
• PubChem CID: 16217093

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.4677593
• LogD (pH = 7.4): -1.4330732
• Log P: 0.9472388
• Molar Refractivity: 52.1918 cm^3
• Polarizability: 15.16664 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-153 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99%; 95+%
• Linear Formula: C6H5NHC(=NH)NH2·(H2CO3)x

DETAILS

Sigma Aldrich - 550809

Packaging
25 g in glass bottle
Application
Reactant involved in synthesis of polo-like kinase 1 inhibitors1