Basic information
- Name:
1H-Indole,3,3'-methylenebis-
- Superlist Name:
- 3,3'-Diindolylmethane
- CAS No.:
1968-05-4
- Molecular Structure:
- Formula:
- C17H14N2
- Molecular Weight:
- 246.31
- Synonyms:
- Indole,3,3'-methylenedi- (6CI,7CI,8CI);3,3'-Bisindolylmethane;3,3'-Methylenebis-1H-indole;Arundine;Bis(1H-indol-3-yl)methane;Bis(3-indolyl)methane;HB 236;DIINDOLYMETHANE;
- Density:
- 1.271 g/cm3
- Melting Point:
- 167 °C
- Boiling Point:
- 504.8 °C at 760 mmHg
- Flash Point:
- 232.5 °C
- Safety Description:
- 22-24/25 Details
- particular:
- particular
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Specification
The 3,3'-Diindolylmethane, with the CAS registry number 1968-05-4, has systematic name of 3,3'-methanediylbis(1H-indole). And its IUPAC name is 3-(1H-indol-3-ylmethyl)-1H-indole. Being a kind of white crystalline powder, it could be used as the pharmaceutical intermediates and could be used to treat Recurring Respiratory Papillomatosis currently. Besides, its product categories are including Indoles and derivatives; IndoleDerivative; Indoline & Oxindole; Indoles; Simple Indoles. When you are using this chemical, you should be careful. Do not breathe dust and try to avoid contacting with skin and eyes.
The characteristics of this chemical are as below: (1)ACD/LogP: 4.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 711.3; (6)ACD/BCF (pH 7.4): 711.32; (7)ACD/KOC (pH 5.5): 3829.12; (8)ACD/KOC (pH 7.4): 3829.21; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 9.86; (13)Index of Refraction: 1.765; (14)Molar Refractivity: 80.11 cm3; (15)Molar Volume: 193.7 cm3; (16)Polarizability: 31.76 ×10-24 cm3; (17)Surface Tension: 62.7 dyne/cm; (18)Density: 1.271 g/cm3; (19)Flash Point: 232.5 °C; (20)Enthalpy of Vaporization: 74.5 kJ/mol; (21)Boiling Point: 504.8 °C at 760 mmHg; (22)Vapour Pressure: 8.07E-10 mmHg at 25°C; (23)Exact Mass: 246.115698; (24)MonoIsotopic Mass: 246.115698; (25)Topological Polar Surface Area: 31.6; (26)Heavy Atom Count: 19; (27)Complexity: 286.
In addition, you could convert the following datas into the molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CC3=CNC4=CC=CC=C43
(2)InChI: InChI=1S/C17H14N2/c1-3-7-16-14(5-1)12(10-18-16)9-13-11-19-17-8-4-2-6-15(13)17/h1-8,10-11,18-19H,9H2
(3)InChIKey: VFTRKSBEFQDZKX-UHFFFAOYSA-N
