3-iodonaphthalen-2-amine

• ChemBase ID: 38348
• Molecular Formular: C10H8IN
• Molecular Mass: 269.08169
• Monoisotopic Mass: 268.97014726
• SMILES: c1c(c(cc2ccccc12)I)N
• Canonical SMILES: Nc1cc2ccccc2cc1I
• InChI: InChI=1S/C10H8IN/c11-9-5-7-3-1-2-4-8(7)6-10(9)12/h1-6H,12H2
• InChIKey: KAOTXIGLMDOHJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodonaphthalen-2-amine
• IUPAC Traditional name: 3-iodonaphthalen-2-amine
• Synonyms: 2-Amino-3-iodonaphthalene

Database IDs

• CAS Number: 116632-14-5
• MDL Number: MFCD12028563
• PubChem SID: 161001655
• PubChem CID: 11425663

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0613656
• LogD (pH = 7.4): 3.0627236
• Log P: 3.062741
• Molar Refractivity: 60.5711 cm^3
• Polarizability: 23.923908 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false