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CAS 944887-42-7 6-(1-pyrrolidinyl)-1,3-benzothiazol-2-amine(SALTDATA: FREE) molecular structure lightbox
CAS RN: 944887-42-7

6-(1-pyrrolidinyl)-1,3-benzothiazol-2-amine(SALTDATA: FREE)

  • Product code: SSC-209383
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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: 0.05g, 0.1g
  • 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 944887-42-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g >95% 0 Out of Stock Shanghai Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry

944887-42-7 / 6-pyrrolidin-1-yl-1,3-benzothiazol-2-amine

Standard CAS: 944887-42-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
944887-42-7
Multi CAS
No
Molecular Formula
C11H13N3S
Molecular Weight
219.310000
Exact Mass
219.083019
InChI
InChI=1S/C11H13N3S/c12-11-13-9-4-3-8(7-10(9)15-11)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2,(H2,12,13)
InChIKey
XKVDYAMUOBYLGL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.48
TPSA
42.15

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
2.6
Consensus LogP
2.42
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.26
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)
-2.3

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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