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CAS 177407-16-8 2-Benzothiazolemethanamine,alpha-methyl-,(R)-(9CI) molecular structure lightbox
CAS RN: 177407-16-8

2-Benzothiazolemethanamine,alpha-methyl-,(R)-(9CI)

  • Product code: SSC-077559
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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 177407-16-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

177407-16-8 / (1R)-1-(1,3-benzothiazol-2-yl)ethanamine

Standard CAS: 177407-16-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
177407-16-8
Multi CAS
No
Molecular Formula
C9H10N2S
Molecular Weight
178.260000
Exact Mass
178.056470
SMILES
C[C@H](C1=NC2=CC=CC=C2S1)N
InChI
InChI=1S/C9H10N2S/c1-6(10)9-11-7-4-2-3-5-8(7)12-9/h2-6H,10H2,1H3/t6-/m1/s1
InChIKey
LXVJOKQWUUSEEO-ZCFIWIBFSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.22
TPSA
38.91

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-2.89
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-2.16

Drug-likeness / Medicinal Chemistry

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

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