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813426-13-0

Basic Information
CAS No.: 813426-13-0
Name: 1,2,3,5-tetrahydro-Spiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 813426-13-0 (1,2,3,5-tetrahydro-Spiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid)
Formula: C15H17NO2
Molecular Weight: 243.305
Synonyms: 1,2,3,5-T;spiro[4H-;LogP
Density: 1.244 g/cm3
Boiling Point: 451.81 °C at 760 mmHg
Flash Point: 227.047 °C
PSA: 49.33000
LogP: 2.97390
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    813426-13-0

    1,2,3,5-Tetrahydro-spiro[4H-1-benzazepine-4,1'-[2]cyclopentene]-3'-carboxylic acid

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    1,2,3,5-Tetrahydrospiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid

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  • 1,2,3,5-Tetrahydro-spiro[4H-1-benzazepine-4,1'-[2]cyclopentene]-3'-carboxylic acid

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    813426-13-0

    1,2,3,5-Tetrahydro-spiro[4H-1-benzazepine-4,1'-[2]cyclopentene]-3'-carboxylic acid

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  • 1,2,3,5-TETRAHYDRO-SPIRO[4H-1-BENZAZEPINE-4,1'-[2]CYCLOPENTENE]-3'-CARBOXYLIC ACID

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    813426-13-0

    1,2,3,5-TETRAHYDRO-SPIRO[4H-1-BENZAZEPINE-4,1'-[2]CYCLOPENTENE]-3'-CARBOXYLIC ACID

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  • 1'-spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]carboxylic acid

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    1'-spiro[1,2,3,5-tetrahydro-1-benzazepine-4,3'-cyclopentene]carboxylic acid

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    813426-13-0

    1,2,3,5-tetrahydro-Spiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid

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    813426-13-0

    1,2,3,5-Tetrahydrospiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid

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    813426-13-0

    1,2,3,5-TETRAHYDROSPIRO[4H-1-BENZAZEPINE-4,1''-[2]CYCLOPENTENE]-3''-CARBOXYLIC ACID

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Specification

The 1,2,3,5-Tetrahydrospiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid is an organic compound with the formula C15H17NO2. The systematic name of this chemical is 1,2,3,5-tetrahydrospiro[1-benzazepine-4,1'-cyclopent[2]ene]-3'-carboxylic acid. With the CAS registry number 813426-13-0, it is also named as Spiro[4H-1-benzazepine-4,1'-cyclopent[2]ene]-3'-carboxylic acid, 1,2,3,5-tetrahydro-.

Physical properties about 1,2,3,5-Tetrahydrospiro[4H-1-benzazepine-4,1''-[2]cyclopentene]-3''-carboxylic acid are: (1)ACD/LogP: 3.07; (2)ACD/LogD (pH 5.5): 2.198; (3)ACD/LogD (pH 7.4): 0.559; (4)ACD/BCF (pH 5.5): 17.049; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 150.035; (7)ACD/KOC (pH 7.4): 3.443; (8)#H bond acceptors: 3; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 1; (11)Polar Surface Area: 49.33 Å2; (12)Index of Refraction: 1.627; (13)Molar Refractivity: 69.329 cm3; (14)Molar Volume: 195.616 cm3; (15)Polarizability: 27.484×10-24cm3; (16)Surface Tension: 55.564 dyne/cm; (17)Density: 1.244 g/cm3; (18)Flash Point: 227.047 °C; (19)Enthalpy of Vaporization: 74.916 kJ/mol; (20)Boiling Point: 451.81 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc2c(c1)CC3(CCC(=C3)C(=O)O)CCN2
(2)InChI: InChI=1/C15H17NO2/c17-14(18)12-5-6-15(10-12)7-8-16-13-4-2-1-3-11(13)9-15/h1-4,10,16H,5-9H2,(H,17,18)
(3)InChIKey: UJGOKTVNHDTZTN-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C15H17NO2/c17-14(18)12-5-6-15(10-12)7-8-16-13-4-2-1-3-11(13)9-15/h1-4,10,16H,5-9H2,(H,17,18)
(5)Std. InChIKey: UJGOKTVNHDTZTN-UHFFFAOYSA-N