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CAS 71904-80-8 2-[[(TERT-BUTOXYCARBONYL)AMINO]METHYL]THIAZOLE-4-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 71904-80-8

2-[[(TERT-BUTOXYCARBONYL)AMINO]METHYL]THIAZOLE-4-CARBOXYLIC ACID

  • Product code: SSC-181438
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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 71904-80-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

71904-80-8 / 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carboxylic acid

Standard CAS: 71904-80-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
71904-80-8
Multi CAS
No
Molecular Formula
C10H14N2O4S
Molecular Weight
258.300000
Exact Mass
258.067428
InChI
InChI=1S/C10H14N2O4S/c1-10(2,3)16-9(15)11-4-7-12-6(5-17-7)8(13)14/h5H,4H2,1-3H3,(H,11,15)(H,13,14)
InChIKey
RKTDDQLCSYDRLH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
62.15
TPSA
88.52

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
1.3
Consensus LogP
1.61
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.25
Class (SILICOS-IT)
Poorly 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)
-2.97

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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