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CAS 112251-56-6 N-[2-[5-(DIMETHYLAMINOMETHYL)-2-FURFURYLTHIO]ETHYL]-2-NITRO-ACETAMIDE SODIUM SALT molecular structure lightbox
CAS RN: 112251-56-6

N-[2-[5-(DIMETHYLAMINOMETHYL)-2-FURFURYLTHIO]ETHYL]-2-NITRO-ACETAMIDE SODIUM SALT

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  • Product code: starshine_CAS112251-56-6
  • Purity/Analytical Methods: >99.0%
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112251-56-6 / sodium (Z)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate

Demethylamino Ranitidine Acetamide Sodium | N-[2-[5-(DIMETHYLAMINOMETHYL)-2-FURFURYLTHIO]ETHYL]-2-NITRO-ACETAMIDE SODIUM SALT | sodium;(Z)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate

Standard CAS: 112251-56-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
112251-56-6
Multi CAS
Yes
Molecular Formula
C12H18N3NaO4S
Molecular Weight
323.350000
Exact Mass
323.091572
SMILES
CN(C)CC1=CC=C(O1)CSCCN/C(=C/[N+](=O)[O-])/[O-].[Na+]
InChI
InChI=1S/C12H19N3O4S.Na/c1-14(2)7-10-3-4-11(19-10)9-20-6-5-13-12(16)8-15(17)18;/h3-4,8,13,16H,5-7,9H2,1-2H3;/q;+1/p-1/b12-8-;
InChIKey
YWETXBRGXAEYGG-JCTPKUEWSA-M
Synonyms
Demethylamino Ranitidine Acetamide Sodium N-[2-[5-(DIMETHYLAMINOMETHYL)-2-FURFURYLTHIO]ETHYL]-2-NITRO-ACETAMIDE SODIUM SALT sodium;(Z)-1-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethylamino]-2-nitroethenolate MFCD08275602 DTXSID50551855

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
1
Molar refractivity
75.34
TPSA
94.61

LogP / Solubility

WLOGP
-2.4
MLOGP
-2.09
XLogP3
-2.4
Consensus LogP
-2.3
Log S (ESOL)
0.08
Class (ESOL)
Highly soluble
Log S (Ali)
-0.48
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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