CAS RN: 14556-98-0
4-Chloro-2-hydroxy-5-sulfamoylbenzoic acid
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS14556-98-0
- Purity/Analytical Methods: >99.0%
14556-98-0 / 4-chloro-2-hydroxy-5-sulfamoylbenzoic acid
Basic Information
CAS
14556-98-0
Multi CAS
No
Molecular Formula
C7H6ClNO5S
Molecular Weight
251.640000
Exact Mass
250.965521
SMILES
C1=C(C(=CC(=C1S(=O)(=O)N)Cl)O)C(=O)O
InChI
InChI=1S/C7H6ClNO5S/c8-4-2-5(10)3(7(11)12)1-6(4)15(9,13)14/h1-2,10H,(H,11,12)(H2,9,13,14)
InChIKey
FHNZKRYMWHCXME-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
3
Molar refractivity
51.45
TPSA
117.69
LogP / Solubility
WLOGP
0.39
MLOGP
0.35
XLogP3
0.8
Consensus LogP
0.51
Log S (ESOL)
-1.81
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.86
Class (SILICOS-IT)
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)
-3.98
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): 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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