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Home> Encyclopedia > Hot Product Listed 2   > 2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-3-(4-piperidinyl)-
7774-34-7 structure

2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-3-(4-piperidinyl)-

Iupac Name:calcium;dichloride;hexahydrate
CAS No.:7774-34-7
Molecular Weight:219.07568
Molecular Formula:C8H16O2SI (isomer)
Names and Identifiers
Synonyms

1-Methyl-3-(piperidin-4-yl)-1,3-dihydro-2H-benzimidazol-2-one 1-Methyl-3-piperidin-4-yl-1,3-dihydrobenzimidazol-2-one 2-Benzimidazolinone,1-methyl-3-(4-piperidyl)- (7CI) 3-Methyl-1-(4-piperidinyl)-1,3-dihydro-2H-benzimidazole-2-one

Inchi
InChI=1/Ca.2ClH.6H2O/h;2*1H;6*1H2/q+2;;;;;;;;/p-2
InChkey
QHFQAJHNDKBRBO-UHFFFAOYSA-L
Canonical Smiles
O.O.O.O.O.O.[Cl-].[Cl-].[Ca+2]
Isomers Smiles
O.O.O.O.O.O.[Cl-].[Cl-].[Ca+2]
Properties
Appearance
Yellowish solid
Density
1.01
Melting Point
30℃
Boiling Point
200 °C(lit.)
Flash Point
181.3 °C
Safety and Handling
Risk Statements
R36
Safety Statements
S22;S24
Specification

The 4-(2-Keto-3-methyl-1-benzimidazolinyl)piperidine with the cas number 53786-10-0 is also called 2H-Benzimidazol-2-one,1,3-dihydro-1-methyl-3-(4-piperidinyl)-. The IUPAC name is 1-methyl-3-piperidin-4-ylbenzimidazol-2-one. Its molecular formula is C13H17N3O. This chemical is yellowish solid.

The properties of the chemical are: (1)ACD/LogP: 1.43; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 4; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 35.58 Å2; (11)Index of Refraction: 1.594; (12)Molar Refractivity: 65.625 cm3; (13)Molar Volume: 193.276 cm3; (14)Polarizability: 26.016 ×10-24cm3; (15)Surface Tension: 47.488 dyne/cm; (16)Enthalpy of Vaporization: 60.131 kJ/mol; (17)Vapour Pressure: 0 mmHg at 25°C.

While using this chemical, you should be very cautious. This chemical is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing, gloves and eye/face protection. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CN2C(=O)N(C1CCNCC1)c3ccccc23
(2)InChI: InChI=1/C13H17N3O/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10/h2-5,10,14H,6-9H2,1H3
(3)InChIKey: VEWTUUDVRSEVLC-UHFFFAOYAK

MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:219.07568g/mol
  • Molecular Formula:C8H16O2SI
  • Exact Mass:217.963685
  • Monoisotopic Mass:217.963685
  • Complexity:2.8
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:8
  • Topological Polar Surface Area:6
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:9
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Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-188-74586545
  • Fax:86-27-83214668
  • Tel:86-27-59721024
  • Fax:86-27-59721024
  • Tel:86-27-59009407
  • Fax:86-27-59707018
  • Tel:0519-86808992
  • Fax:0086 519 86808991
  • Tel:+420 315 618 369 +420 541 127 236
  • Fax:+420 315 684 008 +420 541 127 633
  • Tel:800 858-9682 +1-(740)-881-5989
  • Fax:740 881-5989 +1-(740)-881-5501, 877-534-0795
  • Tel:+86-27-59207852 85767163
  • Fax:+86-27-59524646
 
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