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CAS 132-87-6 7-Benzamido-4-hydroxynaphthalene-2-sulfonic acid molecular structure lightbox
CAS RN: 132-87-6

7-Benzamido-4-hydroxynaphthalene-2-sulfonic acid

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Batchno.20260128 25mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINB905311
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132-87-6 / 7-benzamido-4-hydroxynaphthalene-2-sulfonic acid

Standard CAS: 132-87-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
132-87-6
Multi CAS
No
Molecular Formula
C17H13NO5S
Molecular Weight
343.400000
Exact Mass
343.051444
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=CC(=C3C=C2)O)S(=O)(=O)O
InChI
InChI=1S/C17H13NO5S/c19-16-10-14(24(21,22)23)9-12-8-13(6-7-15(12)16)18-17(20)11-4-2-1-3-5-11/h1-10,19H,(H,18,20)(H,21,22,23)
InChIKey
ZLHGMJOGMLVDFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
16
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
3
Molar refractivity
89.82
TPSA
103.7

LogP / Solubility

WLOGP
3.04
MLOGP
2.7
XLogP3
0.7
Consensus LogP
2.15
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (20%): Causes skin irritation [Warning Skin corrosion/irritation] H317 (60%): May cause an allergic skin reaction [Warning Sensitization, Skin] H319 (20%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501

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