CAS RN: 73851-70-4
RANITIDINE IMPURITY C
Product Availability
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5 package records1 with current stock1 grade group
- Product code: starshine_CAS73851-70-4
- Purity/Analytical Methods: >99.0%
73851-70-4 / 1-N'-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfinyl]ethyl]-1-N-methyl-2-nitroethene-1,1-diamine
Basic Information
CAS
73851-70-4
Multi CAS
Yes
Molecular Formula
C13H22N4O4S
Molecular Weight
330.410000
Exact Mass
330.136176
InChI
InChI=1S/C13H22N4O4S/c1-14-13(9-17(18)19)15-6-7-22(20)10-12-5-4-11(21-12)8-16(2)3/h4-5,9,14-15H,6-8,10H2,1-3H3
InChIKey
SKHXRNHSZTXSLP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.54
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
2
Molar refractivity
84.95
TPSA
100.65
LogP / Solubility
WLOGP
0.47
MLOGP
0.43
XLogP3
0.2
Consensus LogP
0.37
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.4
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-4.4
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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