1-(3-methoxyphenyl)guanidine

• ChemBase ID: 117397
• Molecular Formular: C8H11N3O
• Molecular Mass: 165.19244
• Monoisotopic Mass: 165.09021199
• SMILES: C(=N)(Nc1cc(OC)ccc1)N
• Canonical SMILES: COc1cccc(c1)NC(=N)N
• InChI: InChI=1S/C8H11N3O/c1-12-7-4-2-3-6(5-7)11-8(9)10/h2-5H,1H3,(H4,9,10,11)
• InChIKey: GHJPWSGXHWIAEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)guanidine; N-(3-methoxyphenyl)guanidine
• IUPAC Traditional name: 1-(3-methoxyphenyl)guanidine; N-(3-methoxyphenyl)guanidine
• Synonyms: N-(3-methoxyphenyl)guanidine; N-(3-Methoxy-phenyl)-guanidine; 1-(3-Methoxyphenyl)guanidine

Database IDs

• CAS Number: 57004-60-1
• MDL Number: MFCD04973396
• PubChem SID: 162102451
• PubChem CID: 7018035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.6244528
• LogD (pH = 7.4): -1.5243967
• Log P: 0.7895676
• Molar Refractivity: 58.655 cm^3
• Polarizability: 17.686163 Å^3
• Polar Surface Area: 71.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.336

Product Information

• Purity: 95+%; 96%