3,12-dimethyl-5-azatetraphene

• ChemBase ID: 137869
• Molecular Formular: C19H15N
• Molecular Mass: 257.3291
• Monoisotopic Mass: 257.12044949
• SMILES: Cc1ccc2c(c3ccc4ccccc4c3nc2c1)C
• Canonical SMILES: Cc1ccc2c(c1)nc1c(c2C)ccc2c1cccc2
• InChI: InChI=1S/C19H15N/c1-12-7-9-15-13(2)16-10-8-14-5-3-4-6-17(14)19(16)20-18(15)11-12/h3-11H,1-2H3
• InChIKey: RCWNHXIFXQTICS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,12-dimethyl-5-azatetraphene
• IUPAC Traditional name: 3,12-dimethyl-5-azatetraphene
• Synonyms: 7,10-Dimethylbenz[c]acridine

Database IDs

• CAS Number: 2381-40-0
• MDL Number: MFCD00056821
• PubChem SID: 24864110; 162232130
• PubChem CID: 16936

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8804016
• LogD (pH = 7.4): 5.5031123
• Log P: 5.5225472
• Molar Refractivity: 82.5901 cm^3
• Polarizability: 35.955296 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 147-149 °C(lit.)

Safety Information

• RTECS: CU3485000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C19H15N