1-methyl-1-phenylguanidine; nitric acid

• ChemBase ID: 283268
• Molecular Formular: C8H12N4O3
• Molecular Mass: 212.20588
• Monoisotopic Mass: 212.09094026
• SMILES: [N+](=O)([O-])O.C(=N)(N(c1ccccc1)C)N
• Canonical SMILES: CN(c1ccccc1)C(=N)N.[O-][N+](=O)O
• InChI: InChI=1S/C8H11N3.HNO3/c1-11(8(9)10)7-5-3-2-4-6-7;2-1(3)4/h2-6H,1H3,(H3,9,10);(H,2,3,4)
• InChIKey: VTBWASRDUNJKGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1-phenylguanidine; nitric acid
• IUPAC Traditional name: 1-methyl-1-phenylguanidine; acid, nitric
• Synonyms: 1-methyl-1-phenylguanidine; nitric acid

Database IDs

• MDL Number: MFCD20501968
• PubChem SID: 180668799
• PubChem CID: 54595699

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2969724
• LogD (pH = 7.4): -1.2729695
• Log P: 1.1181716
• Molar Refractivity: 56.4266 cm^3
• Polarizability: 17.00956 Å^3
• Polar Surface Area: 53.11 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%