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873567-76-1

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Basic Information
CAS No.: 873567-76-1
Name: 1-[1-(CYCLOOCTYLMETHYL)-1,2,3,6-TETRAHYDRO-5-(HYDROXYMETHYL)-4-PYRIDINYL]-3-ETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE HYDROCHLORIDE
Molecular Structure:
Molecular Structure of 873567-76-1 (1-[1-(CYCLOOCTYLMETHYL)-1,2,3,6-TETRAHYDRO-5-(HYDROXYMETHYL)-4-PYRIDINYL]-3-ETHYL-1,3-DIHYDRO-2H-BENZIMIDAZOL-2-ONE HYDROCHLORIDE)
Formula: C24H36ClN3O2
Molecular Weight: 434.0145
Synonyms: 2H-Benzimidazol-2-one, 1-[1-(cyclooctylmethyl)-1, 2, 3, 6-tetrahydro-5-(hydroxymethyl)-4-pyridinyl]-3-ethyl-1, 3-dihydro-, hydrochloride (1:1);
Density: 1.138
Boiling Point: 571.5 °C at 760 mmHg
Flash Point: 299.4 °C
PSA: 50.40000
LogP: 4.83240
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Specification

The Trap 101, with the CAS registry number 873567-76-1, is also known as 2H-Benzimidazol-2-one, 1-[1-(cyclooctylmethyl)-1, 2, 3, 6-tetrahydro-5-(hydroxymethyl)-4-pyridinyl]-3-ethyl-1, 3-dihydro-, hydrochloride (1:1). This chemical's molecular formula is C24H36ClN3O2 and molecular weight is 434.0145. What's more, its systematic name is 1-[1-(Cyclooctylmethyl)-5-(hydroxymethyl)-3, 6-dihydro-2H-pyridin-4-yl]-3-ethyl-benzimidazol-2-one hydrochloride. Besides, it should be stored at +4 °C.

Physical properties about Trap 101 are: (1)ACD/LogP: 5.95; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 4.06; (4)ACD/LogD (pH 7.4): 5.64; (5)#H bond acceptors: 5; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 6; (8)Polar Surface Area: 47.02 Å2; (9)Flash Point: 299.4 °C; (10)Enthalpy of Vaporization: 90.15 kJ/mol; (11)Boiling Point: 571.5 °C at 760 mmHg; (12)Vapour Pressure: 6.69E-14 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: CCn1c2ccccc2n(c1=O)C3=C(CN(CC3)CC4CCCCCCC4)CO.Cl
(2) InChI: InChI=1/C24H35N3O2.ClH/c1-2-26-22-12-8-9-13-23(22)27(24(26)29)21-14-15-25(17-20(21)18-28)16-19-10-6-4-3-5-7-11-19;/h8-9,12-13,19,28H,2-7,10-11,14-18H2,1H3;1H
(3) InChIKey: YEVMLMQAMCKVSC-UHFFFAOYAS