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CAS 2131-62-6 4-CARBOXYPHENYL ISOTHIOCYANATE molecular structure lightbox
CAS RN: 2131-62-6

4-CARBOXYPHENYL ISOTHIOCYANATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260121 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS2131-62-6
  • Purity/Analytical Methods: >99.0%
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2131-62-6 / 4-isothiocyanatobenzoic acid

Standard CAS: 2131-62-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2131-62-6
Multi CAS
No
Molecular Formula
C8H5NO2S
Molecular Weight
179.200000
Exact Mass
179.004100
SMILES
C1=CC(=CC=C1C(=O)O)N=C=S
InChI
InChI=1S/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)9-5-12/h1-4H,(H,10,11)
InChIKey
RBEFRYQKJYMLCC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
48.09
TPSA
49.66

LogP / Solubility

WLOGP
2.12
MLOGP
1.86
XLogP3
3.5
Consensus LogP
2.49
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.56
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.82
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.31

Drug-likeness / Medicinal Chemistry

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

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