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CAS 1187928-61-5 7-Bromo-benzothiazole-2-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1187928-61-5

7-Bromo-benzothiazole-2-carboxylic acid methyl ester

  • Product code: SSC-018804
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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 1187928-61-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1187928-61-5 / methyl 7-bromo-1,3-benzothiazole-2-carboxylate

7-BROMO-BENZOTHIAZOLE-2-CARBOXYLIC ACID METHYL ESTER | methyl 7-bromo-1,3-benzothiazole-2-carboxylate | MFCD12913875

Standard CAS: 1187928-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1187928-61-5
Multi CAS
No
Molecular Formula
C9H6BrNO2S
Molecular Weight
272.120000
Exact Mass
270.930260
SMILES
COC(=O)C1=NC2=C(S1)C(=CC=C2)Br
InChI
InChI=1S/C9H6BrNO2S/c1-13-9(12)8-11-6-4-2-3-5(10)7(6)14-8/h2-4H,1H3
InChIKey
USBXZUVLEVRRPG-UHFFFAOYSA-N
Synonyms
7-BROMO-BENZOTHIAZOLE-2-CARBOXYLIC ACID METHYL ESTER methyl 7-bromo-1,3-benzothiazole-2-carboxylate MFCD12913875 methyl 7-bromobenzo[d]thiazole-2-carboxylate Methyl 7-bromo-2-benzothiazolecarboxylate

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
58.66
TPSA
39.19

LogP / Solubility

WLOGP
2.85
MLOGP
2.51
XLogP3
3.3
Consensus LogP
2.89
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
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)
-2.36

Drug-likeness / Medicinal Chemistry

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

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