CAS RN: 1427425-98-6
Methyl 2-Amino-4-chlorobenzothiazole-6-carboxylate
- Product code: SSC-053844
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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1427425-98-6 / methyl 2-amino-4-chloro-1,3-benzothiazole-6-carboxylate
Basic Information
CAS
1427425-98-6
Multi CAS
No
Molecular Formula
C9H7ClN2O2S
Molecular Weight
242.680000
Exact Mass
241.991676
SMILES
COC(=O)C1=CC2=C(C(=C1)Cl)N=C(S2)N
InChI
InChI=1S/C9H7ClN2O2S/c1-14-8(13)4-2-5(10)7-6(3-4)15-9(11)12-7/h2-3H,1H3,(H2,11,12)
InChIKey
ZMVJYPHHTCOCCM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
60.38
TPSA
65.21
LogP / Solubility
WLOGP
2.32
MLOGP
2.05
XLogP3
2.6
Consensus LogP
2.32
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.28
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)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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