1-(naphthalen-1-yl)guanidine

• ChemBase ID: 117549
• Molecular Formular: C11H11N3
• Molecular Mass: 185.22514
• Monoisotopic Mass: 185.09529737
• SMILES: C(=N)(Nc1c2c(ccc1)cccc2)N
• Canonical SMILES: NC(=N)Nc1cccc2c1cccc2
• InChI: InChI=1S/C11H11N3/c12-11(13)14-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H4,12,13,14)
• InChIKey: UUWDYPFBBKWIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-1-yl)guanidine
• IUPAC Traditional name: 1-(naphthalen-1-yl)guanidine
• Synonyms: N-1-naphthylguanidine

Database IDs

• CAS Number: 46273-15-8
• MDL Number: MFCD16653189
• PubChem SID: 162091169
• PubChem CID: 409369

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.47687843
• LogD (pH = 7.4): -0.3511975
• Log P: 1.9367156
• Molar Refractivity: 68.642 cm^3
• Polarizability: 22.73516 Å^3
• Polar Surface Area: 61.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.563

Product Information

• Purity: 95+%