1,2-dihydroacenaphthylen-5-amine

• ChemBase ID: 83948
• Molecular Formular: C12H11N
• Molecular Mass: 169.22244
• Monoisotopic Mass: 169.08914936
• SMILES: Nc1ccc2c3c(cccc13)CC2
• Canonical SMILES: Nc1ccc2c3c1cccc3CC2
• InChI: InChI=1S/C12H11N/c13-11-7-6-9-5-4-8-2-1-3-10(11)12(8)9/h1-3,6-7H,4-5,13H2
• InChIKey: JEUAWMJVEYFVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dihydroacenaphthylen-5-amine
• IUPAC Traditional name: 1,2-dihydroacenaphthylen-5-amine
• Synonyms: 1,2-Dihydroacenaphthylen-5-amine; 5-Amino-1,2-dihydroacenaphthylene; Acenaphthen-5-ylamine; 1,2-dihydroacenaphthylen-5-amine

Database IDs

• CAS Number: 4657-93-6
• MDL Number: MFCD00029136
• PubChem SID: 162071064
• PubChem CID: 62547

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6652932
• LogD (pH = 7.4): 2.6965005
• Log P: 2.6969135
• Molar Refractivity: 55.4888 cm^3
• Polarizability: 21.893345 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104-108°C
• Partition Coefficient: 2.618
• Hydrophobicity(logP): 2.543

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 90%; 95%; 95+%