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CAS 209742-72-3 2-Benzothiazoleaceticacid,alpha-methyl-(9CI) molecular structure lightbox
CAS RN: 209742-72-3

2-Benzothiazoleaceticacid,alpha-methyl-(9CI)

  • Product code: SSC-099548
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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 209742-72-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

209742-72-3 / 2-(1,3-benzothiazol-2-yl)propanoic acid

Standard CAS: 209742-72-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
209742-72-3
Multi CAS
No
Molecular Formula
C10H9NO2S
Molecular Weight
207.250000
Exact Mass
207.035400
SMILES
CC(C1=NC2=CC=CC=C2S1)C(=O)O
InChI
InChI=1S/C10H9NO2S/c1-6(10(12)13)9-11-7-4-2-3-5-8(7)14-9/h2-6H,1H3,(H,12,13)
InChIKey
DYFOZNOSAPXUGD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
55.67
TPSA
50.19

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.4
Consensus LogP
2.36
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.31
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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