4,7-dimethyl-1,10-phenanthroline

• ChemBase ID: 2314
• Molecular Formular: C14H12N2
• Molecular Mass: 208.25848
• Monoisotopic Mass: 208.10004839
• SMILES: n1ccc(c2ccc3c(ccnc3c12)C)C
• Canonical SMILES: Cc1ccnc2c1ccc1c2nccc1C
• InChI: InChI=1S/C14H12N2/c1-9-5-7-15-13-11(9)3-4-12-10(2)6-8-16-14(12)13/h3-8H,1-2H3
• InChIKey: JIVLDFFWTQYGSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-1,10-phenanthroline
• IUPAC Traditional name: 4,7-dimethyl-o-phenanthroline
• Synonyms: 4,7-Dimethyl-1,10-phenanthroline; 4,7-Dimethyl-[1,10]Phenanthroline; 4,7-二甲基-1,10-菲咯啉; 4,7-二甲基-1,10-菲啰啉

Database IDs

• CAS Number: 3248-05-3
• EC Number: 221-827-5
• MDL Number: MFCD00004979
• PubChem SID: 160965766; 46508081
• PubChem CID: 72792

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9930694
• LogD (pH = 7.4): 3.3090982
• Log P: 3.315398
• Molar Refractivity: 63.983 cm^3
• Polarizability: 27.289837 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.27
• LOG S: -3.92
• Solubility (Water): 2.48e-02 g/l

PROPERTIES

Physical Property

• Solubility: 0.0224 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
• Melting Point: 193-195 °C(lit.); 193-195°C

Safety Information

• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22; 22-36/37/38
• Safety Statements: 26-36/37-60
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319-H335; H302
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C14H12N2

DETAILS

DrugBank - DB02586

Drug information: experimental