1-(3,4-dimethylphenyl)guanidine

• ChemBase ID: 117540
• Molecular Formular: C9H13N3
• Molecular Mass: 163.21962
• Monoisotopic Mass: 163.11094743
• SMILES: C(=N)(Nc1cc(c(cc1)C)C)N
• Canonical SMILES: NC(=N)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C9H13N3/c1-6-3-4-8(5-7(6)2)12-9(10)11/h3-5H,1-2H3,(H4,10,11,12)
• InChIKey: IQTNVAFSMUHIRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dimethylphenyl)guanidine
• IUPAC Traditional name: 1-(3,4-dimethylphenyl)guanidine
• Synonyms: N-(3,4-dimethylphenyl)guanidine

Database IDs

• CAS Number: 57361-54-3
• MDL Number: MFCD16653181
• PubChem SID: 162102735
• PubChem CID: 10773310

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4406518
• LogD (pH = 7.4): -0.38725457
• Log P: 1.9740816
• Molar Refractivity: 62.2742 cm^3
• Polarizability: 18.696625 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.974

Product Information

• Purity: 95+%