Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
29676-72-0 / 2-(2-chloro-1,3-thiazol-4-yl)acetic acid
Basic Information
CAS
29676-72-0
Multi CAS
Yes
Molecular Formula
C5H4CLNO2S
Molecular Weight
177.610000
Exact Mass
176.965127
InChI
InChI=1S/C5H4ClNO2S/c6-5-7-3(2-10-5)1-4(8)9/h2H,1H2,(H,8,9)
InChIKey
KSRZZXCVCLLRHR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
38.46
TPSA
50.19
LogP / Solubility
WLOGP
1.42
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-2.08
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.24
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)
-2.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
