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CAS 1190391-84-4 2-tert-ButoxycarbonylaMino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid molecular structure lightbox
CAS RN: 1190391-84-4

2-tert-ButoxycarbonylaMino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid

  • Product code: SSC-019495
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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 1190391-84-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1190391-84-4 / 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

2-((tert-Butoxycarbonyl)amino)-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylic acid | 2-tert-butoxycarbonylamino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid | 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid

Standard CAS: 1190391-84-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1190391-84-4
Multi CAS
Yes
Molecular Formula
C13H18N2O4S
Molecular Weight
298.360000
Exact Mass
298.098728
SMILES
CC(C)(C)OC(=O)NC1=NC2=C(S1)CCCC2C(=O)O
InChI
InChI=1S/C13H18N2O4S/c1-13(2,3)19-12(18)15-11-14-9-7(10(16)17)5-4-6-8(9)20-11/h7H,4-6H2,1-3H3,(H,16,17)(H,14,15,18)
InChIKey
QQAPPTIFMLODJN-UHFFFAOYSA-N
Synonyms
2-((tert-Butoxycarbonyl)amino)-4,5,6,7-tetrahydrobenzo[d]thiazole-4-carboxylic acid 2-tert-butoxycarbonylamino-4,5,6,7-tetrahydro-benzothiazole-4-carboxylic acid 2-[(2-methylpropan-2-yl)oxycarbonylamino]-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylic acid 4-Benzothiazolecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-4,5,6,7-tetrahydro- SCHEMBL1199944

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
75.29
TPSA
88.52

LogP / Solubility

WLOGP
2.99
MLOGP
2.65
XLogP3
2.2
Consensus LogP
2.61
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.17
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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