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6577-89-5

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Basic Information
CAS No.: 6577-89-5
Name: 3-METHYL-4-OXO-4,5,6,7-TETRAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID
Article Data: 6
Molecular Structure:
Molecular Structure of 6577-89-5 (3-METHYL-4-OXO-4,5,6,7-TETRAHYDRO-1H-INDOLE-2-CARBOXYLIC ACID)
Formula: C10H11NO3
Molecular Weight: 193.202
Synonyms: Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3-methyl-4-oxo- (7CI,8CI);3-Methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid;
Density: 1.381 g/cm3
Melting Point: 230 °C
Boiling Point: 483.6 °C at 760 mmHg
Flash Point: 246.3 °C
PSA: 70.16000
LogP: 1.54030
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Specification

The systematic name of 1H-Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3-methyl-4-oxo- is 3-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-2-carboxylic acid. With the CAS registry number 6577-89-5, it is also named as Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3-methyl-4-oxo- (7CI,8CI). In addition, its molecular formula is C10H11NO3 and its molecular weight is 193.1992.

The other characteristics of 1H-Indole-2-carboxylicacid, 4,5,6,7-tetrahydro-3-methyl-4-oxo- can be summarized as: (1)ACD/LogP: 1.92; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.78; (4)ACD/BCF (pH 5.5): 1.22; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 18.99; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 48.3 Å2; (12)Index of Refraction: 1.623; (13)Molar Refractivity: 49.35 cm3; (14)Molar Volume: 139.8 cm3; (15)Polarizability: 19.56×10-24cm3; (16)Surface Tension: 65.4 dyne/cm; (17)Density: 1.381 g/cm3; (18)Flash Point: 246.3 °C; (19)Enthalpy of Vaporization: 78.87 kJ/mol; (20)Boiling Point: 483.6 °C at 760 mmHg; (21)Vapour Pressure: 3.64E-10 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C2c1c(nc(c1C)C(=O)O)CCC2
(2)InChI: InChI=1/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
(3)InChIKey: ZMEOOHFAIWNZLT-UHFFFAOYAY
(4)Std. InChI: InChI=1S/C10H11NO3/c1-5-8-6(3-2-4-7(8)12)11-9(5)10(13)14/h11H,2-4H2,1H3,(H,13,14)
(5)Std. InChIKey: ZMEOOHFAIWNZLT-UHFFFAOYSA-N