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CAS 306278-31-9 (4-CARBAMOYL-2-NITRO-PHENYLSULFANYL)-ACETIC ACID molecular structure lightbox
CAS RN: 306278-31-9

(4-CARBAMOYL-2-NITRO-PHENYLSULFANYL)-ACETIC ACID

  • Product code: SSC-135404
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 306278-31-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

306278-31-9 / 2-(4-carbamoyl-2-nitrophenyl)sulfanylacetic acid

Standard CAS: 306278-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
306278-31-9
Multi CAS
No
Molecular Formula
C9H8N2O5S
Molecular Weight
256.240000
Exact Mass
256.015393
InChI
InChI=1S/C9H8N2O5S/c10-9(14)5-1-2-7(17-4-8(12)13)6(3-5)11(15)16/h1-3H,4H2,(H2,10,14)(H,12,13)
InChIKey
YIJOHDDGBAUSSL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.97
TPSA
123.53

LogP / Solubility

WLOGP
0.87
MLOGP
0.77
XLogP3
0.7
Consensus LogP
0.78
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.29
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.65
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)
-3.67

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

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