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CAS 1020719-78-1 SULFADIAZINE-D4 molecular structure lightbox
CAS RN: 1020719-78-1

SULFADIAZINE-D4

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  • Product code: starshine_CAS1020719-78-1
  • Purity/Analytical Methods: >99.0%
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1020719-78-1 / 4-amino-2,3,5,6-tetradeuterio-N-pyrimidin-2-ylbenzenesulfonamide

4-amino-2,3,5,6-tetradeuterio-N-pyrimidin-2-ylbenzenesulfonamide | RefChem:517529 | 973-613-2

Standard CAS: 1020719-78-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1020719-78-1
Multi CAS
Yes
Molecular Formula
C10H10N4O2S
Molecular Weight
254.300000
Exact Mass
254.077554
SMILES
[2H]C1=C(C(=C(C(=C1N)[2H])[2H])S(=O)(=O)NC2=NC=CC=N2)[2H]
InChI
InChI=1S/C10H10N4O2S/c11-8-2-4-9(5-3-8)17(15,16)14-10-12-6-1-7-13-10/h1-7H,11H2,(H,12,13,14)/i2D,3D,4D,5D
InChIKey
SEEPANYCNGTZFQ-QFFDRWTDSA-N
Synonyms
4-amino-2,3,5,6-tetradeuterio-N-pyrimidin-2-ylbenzenesulfonamide RefChem:517529 973-613-2 Sulfadiazine-d4 Sulfadiazine D4

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
63.69
TPSA
97.97

LogP / Solubility

WLOGP
0.86
MLOGP
0.76
XLogP3
-0.1
Consensus LogP
0.51
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.36
Class (SILICOS-IT)
Moderately 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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (100%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, and P501

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