6-phenylphenanthridine-3,8-diamine

• ChemBase ID: 148929
• Molecular Formular: C19H15N3
• Molecular Mass: 285.3425
• Monoisotopic Mass: 285.1265975
• SMILES: c1ccc(cc1)c1c2cc(ccc2c2ccc(cc2n1)N)N
• Canonical SMILES: Nc1ccc2c(c1)c(nc1c2ccc(c1)N)c1ccccc1
• InChI: InChI=1S/C19H15N3/c20-13-6-8-15-16-9-7-14(21)11-18(16)22-19(17(15)10-13)12-4-2-1-3-5-12/h1-11H,20-21H2
• InChIKey: CPNAVTYCORRLMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenylphenanthridine-3,8-diamine
• IUPAC Traditional name: 6-phenylphenanthridine-3,8-diamine
• Synonyms: 3,8-Diamino-6-phenylphenanthridine6-Phenyl-3,8-Phenanthridinediamine,; 6-Phenylphenathridine-3,8-diamine; 3,8-Diamino-6-phenylphenanthridine; 3,8-二氨基-6-苯基菲啶

Database IDs

• CAS Number: 52009-64-0
• EC Number: 257-602-3
• MDL Number: MFCD00075152
• PubChem SID: 162243099; 24860595
• PubChem CID: 104052

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.131768
• LogD (pH = 7.4): 3.4884121
• Log P: 3.495601
• Molar Refractivity: 90.5945 cm^3
• Polarizability: 38.012104 Å^3
• Polar Surface Area: 64.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: Yellow Solid
• Melting Point: 195-198°C; 196-198 °C(lit.); 196-198°C

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38; 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Impurities: ~2% ammonium chloride
• Empirical Formula (Hill Notation): C19H15N3

DETAILS

Sigma Aldrich - 338966

Packaging
1 g in glass bottle