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CAS 127-79-7 Sulfamerazine molecular structure lightbox
CAS RN: 127-79-7

Sulfamerazine

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127-79-7 / 4-amino-N-(4-methylpyrimidin-2-yl)benzenesulfonamide

Standard CAS: 127-79-7 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
127-79-7
Multi CAS
No
Molecular Formula
C11H12N4O2S
Molecular Weight
264.310000
Exact Mass
264.068097
SMILES
CC1=NC(=NC=C1)NS(=O)(=O)C2=CC=C(C=C2)N
InChI
InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
InChIKey
QPPBRPIAZZHUNT-UHFFFAOYSA-N

Physical Properties

Melting Point
236 °C
Physical Description
Solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
68.43
TPSA
97.97

LogP / Solubility

WLOGP
1.17
MLOGP
1.04
XLogP3
0.1
Consensus LogP
0.77
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.57
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.5

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
Signal
Warning
GHS Hazard Statements
H315 (94.1%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (94.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (92.2%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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