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CAS 181048-91-9 2-Benzothiazolemethanol,alpha-ethenyl-(9CI) molecular structure lightbox
CAS RN: 181048-91-9

2-Benzothiazolemethanol,alpha-ethenyl-(9CI)

  • Product code: SSC-082343
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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 181048-91-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

181048-91-9 / 1-(1,3-benzothiazol-2-yl)prop-2-en-1-ol

Standard CAS: 181048-91-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181048-91-9
Multi CAS
No
Molecular Formula
C10H9NOS
Molecular Weight
191.250000
Exact Mass
191.040485
SMILES
C=CC(C1=NC2=CC=CC=C2S1)O
InChI
InChI=1S/C10H9NOS/c1-2-8(12)10-11-7-5-3-4-6-9(7)13-10/h2-6,8,12H,1H2
InChIKey
INZBFOAXCOWCQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
54.78
TPSA
33.12

LogP / Solubility

WLOGP
2.52
MLOGP
2.21
XLogP3
2.4
Consensus LogP
2.38
Log S (ESOL)
-2.99
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.94
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.1

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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