1H-Indole-1-butanoicacid, 2,3-dihydro-5-(methylsulfonyl)-g-oxo- supplier

Name
2-(CHLOROMETHYL)-1H-IMIDAZOLE HYDROCHLORIDE
EINECS
CAS No. 396105-96-7
Density 1.414 g/cm³
Solubility
Melting Point 154-156
Formula C₁₃H₁₅NO₅S
Boiling Point 676.7 °C at 760 mmHg
Molecular Weight 153.01
Flash Point 363 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols Xi
Synonyms 2,3-Dihydro-5-(methylsulfonyl)-γ-oxo-1-(1H)-indolebutanoic acid;4-(5-(methylsulfonyl)indolin-1-yl)-4-oxobutanoic acid;4-[5-(Methylsulfonyl)-2,3-dihydro-1H-indol-1-yl]-;4-[5-(Methylsulphonyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoic acid;4-oxobutanoic acid;
PSA 100.13000
LogP 1.98980

1H-Indole-1-butanoicacid, 2,3-dihydro-5-(methylsulfonyl)-g-oxo- Specification

The 1H-Indole-1-butanoicacid, 2,3-dihydro-5-(methylsulfonyl)-g-oxo-, with the CAS registry number 396105-96-7, is also known as 2,3-Dihydro-5-(methylsulfonyl)-γ-oxo-1-(1H)-indolebutanoic acid. This chemical's molecular formula is C₁₃H₁₅NO₅S and molecular weight is 297.33. What's more, its systematic name is 4-[5-(methylsulfonyl)-2,3-dihydro-1H-indol-1-yl]-4-oxobutanoic acid.

Physical properties of 1H-Indole-1-butanoicacid, 2,3-dihydro-5-(methylsulfonyl)-g-oxo- are: (1)ACD/LogP: -0.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.26; (4)ACD/LogD (pH 7.4): -3.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.53; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 89.13 Å²; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 71.57 cm³; (15)Molar Volume: 210.2 cm³; (16)Polarizability: 28.37×10^-24 cm³; (17)Surface Tension: 59.6 dyne/cm; (18)Density: 1.414 g/cm³; (19)Flash Point: 363 °C; (20)Enthalpy of Vaporization: 104.35 kJ/mol; (21)Boiling Point: 676.7 °C at 760 mmHg; (22)Vapour Pressure: 3.1E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: O=S(=O)(c1cc2c(cc1)N(C(=O)CCC(=O)O)CC2)C
(2)InChI: InChI=1/C13H15NO5S/c1-20(18,19)10-2-3-11-9(8-10)6-7-14(11)12(15)4-5-13(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
(3)InChIKey: XRHVWOVQSCNJFX-UHFFFAOYAI

Product Name

2-(CHLOROMETHYL)-1H-IMIDAZOLE HYDROCHLORIDE

1H-Indole-1-butanoicacid, 2,3-dihydro-5-(methylsulfonyl)-g-oxo- Specification

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