chrysen-2-amine

• ChemBase ID: 111507
• Molecular Formular: C18H13N
• Molecular Mass: 243.30252
• Monoisotopic Mass: 243.10479942
• SMILES: Nc1ccc2c(ccc3c2ccc2c3cccc2)c1
• Canonical SMILES: Nc1ccc2c(c1)ccc1c2ccc2c1cccc2
• InChI: InChI=1S/C18H13N/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17/h1-11H,19H2
• InChIKey: KSDIHKMNSYWRFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: chrysen-2-amine
• IUPAC Traditional name: chrysen-2-amine
• Synonyms: 2-AMINOCHRYSENE

Database IDs

• CAS Number: 789-47-9
• EC Number: 212-334-6
• PubChem SID: 162097288
• PubChem CID: 13092

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0902596
• LogD (pH = 7.4): 4.1124597
• Log P: 4.11275
• Molar Refractivity: 80.109 cm^3
• Polarizability: 34.496876 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: GC0400000