1-(4-methylquinazolin-2-yl)guanidine

• ChemBase ID: 181710
• Molecular Formular: C10H11N5
• Molecular Mass: 201.22784
• Monoisotopic Mass: 201.10144538
• SMILES: c1(nc(c2c(n1)cccc2)C)NC(=N)N
• Canonical SMILES: NC(=N)Nc1nc2ccccc2c(n1)C
• InChI: InChI=1S/C10H11N5/c1-6-7-4-2-3-5-8(7)14-10(13-6)15-9(11)12/h2-5H,1H3,(H4,11,12,13,14,15)
• InChIKey: ONQKSKDLYYDFLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylquinazolin-2-yl)guanidine
• IUPAC Traditional name: 1-(4-methylquinazolin-2-yl)guanidine
• Synonyms: N-(4-methylquinazolin-2-yl)guanidine

Database IDs

• CAS Number: 716-11-0
• MDL Number: MFCD00023908
• PubChem SID: 164237620
• PubChem CID: 345657

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.78085613
• LogD (pH = 7.4): 0.74260896
• Log P: 1.2092117
• Molar Refractivity: 69.4718 cm^3
• Polarizability: 22.654564 Å^3
• Polar Surface Area: 87.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 339 - 341°C
• Hydrophobicity(logP): 1.256

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds