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CAS 171178-46-4 5-[(TERT-BUTOXYCARBONYL)AMINO]-2-CHLOROISONICOTINIC ACID molecular structure lightbox
CAS RN: 171178-46-4

5-[(TERT-BUTOXYCARBONYL)AMINO]-2-CHLOROISONICOTINIC ACID

  • Product code: SSC-075409
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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 171178-46-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

171178-46-4 / 2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-4-carboxylic acid

Standard CAS: 171178-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
171178-46-4
Multi CAS
No
Molecular Formula
C11H13ClN2O4
Molecular Weight
272.680000
Exact Mass
272.056385
SMILES
CC(C)(C)OC(=O)NC1=CN=C(C=C1C(=O)O)Cl
InChI
InChI=1S/C11H13ClN2O4/c1-11(2,3)18-10(17)14-7-5-13-8(12)4-6(7)9(15)16/h4-5H,1-3H3,(H,14,17)(H,15,16)
InChIKey
KOSPRFUMGCNGFJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
66.06
TPSA
88.52

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.5
Consensus LogP
2.58
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.98
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)
-2.41

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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