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Carbamic acid,(2-butoxyphenyl)-, 1-(1-piperidinylmethyl)-2-propoxyethyl ester, ethanedioate(1:1) (9CI) structure
Carbamic acid,(2-butoxyphenyl)-, 1-(1-piperidinylmethyl)-2-propoxyethyl ester, ethanedioate(1:1) (9CI) structure

Carbamic acid,(2-butoxyphenyl)-, 1-(1-piperidinylmethyl)-2-propoxyethyl ester, ethanedioate(1:1) (9CI)

Iupac Name:sodium
2-[[4-(3-methoxypropoxy)-3-methylpyridin-2-yl]methylsulfinyl]
benzimidazol-1-ide
CAS No.:117976-90-6
Molecular Weight:381.42447
1. Names and Identifiers
1.1 Name
Carbamic acid,(2-butoxyphenyl)-, 1-(1-piperidinylmethyl)-2-propoxyethyl ester, ethanedioate(1:1) (9CI)
1.2 Synonyms

(1-piperidin-1-yl-3-propoxypropan-2-yl) n-(2-butoxyphenyl)carbamate AC1MILOJ carbamic acid (2-butoxyphenyl)-,1-(piperidin-1-ylmethyl)-2-propoxymethyl ester,ethanedioate (1:1) Carbamic acid, (2-butoxyphenyl)-, 1-(1-piperidinylmethyl)-2-propoxymet hyl ester, ethanedioate (1:1) carbamic acid, (2-butoxyphenyl)-, 1-(1-piperidinylmethyl)-2-propoxymethyl ester, ethanedioate (1:1) carbanilic acid, o-butoxy-, 1-(piperidinomethyl)-2-propoxyethyl ester, oxalate HE311246 oxalic acid vjgnsxplerznnf-uhfffaoysa-n

1.3 CAS No.
117976-90-6
1.4 CID
14720269
1.5 Molecular Formula
C18H15BRCON2O2P (isomer)
1.6 Inchi
InChI=1S/C18H20N3O3S.Na/c1-13-16(19-9-8-17(13)24-11-5-10-23-2)12-25(22)18-20-14-6-3-4-7-15(14)21-18;/h3-4,6-9H,5,10-12H2,1-2H3;/q-1;+1
1.7 InChkey
KRCQSTCYZUOBHN-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
1.9 Isomers Smiles
CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3[N-]2)OCCCOC.[Na+]
2. 3D Conformer
3. Properties
3.1 Density
1.105
3.2 Melting Point
140-141℃ dec.
3.3 Boiling Point
°Cat760mmHg
3.4 Flash Point
°C
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:381.42447g/mol
  • Molecular Formula:C18H15BRCON2O2P
  • Exact Mass:381.112307
  • Monoisotopic Mass:381.112307
  • Complexity:446
  • Rotatable Bond Count:8
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:81.5
  • Heavy Atom Count:26
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:2
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