4-($l^{5},-diazynylidene)-N,N-dimethylcyclohexa-1,5-dien-1-amine

• ChemBase ID: 107823
• Molecular Formular: C8H11N3
• Molecular Mass: 149.19304
• Monoisotopic Mass: 149.09529737
• SMILES: CN(C)C1=CCC(=[N+]=[N-])C=C1
• Canonical SMILES: [N-]=[N+]=C1CC=C(C=C1)N(C)C
• InChI: InChI=1S/C8H11N3/c1-11(2)8-5-3-7(10-9)4-6-8/h3,5-6H,4H2,1-2H3
• InChIKey: LAXPFHMCFLHGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-($l^{5},-diazynylidene)-N,N-dimethylcyclohexa-1,5-dien-1-amine
• IUPAC Traditional name: 4-($l^{5},-diazynylidene)-N,N-dimethylcyclohexa-1,5-dien-1-amine
• Synonyms: p-DIAZODIMETHYLANILINE

Database IDs

• CAS Number: 24564-52-1
• PubChem SID: 162094881
• PubChem CID: 18183675

CALCULATED PROPERTIES

• Acid pKa: 9.223608
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.2769102
• LogD (pH = 7.4): -1.2059747
• Log P: -0.9612318
• Molar Refractivity: 46.7764 cm^3
• Polarizability: 16.675032 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05205145

MP Biomedicals Rare Chemical collection