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CAS 1034131-89-9 Methyl 5-((Tert-Butoxycarbonyl)(Methyl)Amino)-2-Chloroisonicotinate molecular structure lightbox
CAS RN: 1034131-89-9

Methyl 5-((Tert-Butoxycarbonyl)(Methyl)Amino)-2-Chloroisonicotinate

  • Product code: SSC-004935
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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 1034131-89-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1034131-89-9 / methyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate

Methyl 5-((tert-butoxycarbonyl)(methyl)amino)-2-chloroisonicotinate | MFCD24470723 | methyl 5-{[(tert-butoxy)carbonyl](methyl)amino}-2-chloropyridine-4-carboxylate

Standard CAS: 1034131-89-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1034131-89-9
Multi CAS
No
Molecular Formula
C13H17ClN2O4
Molecular Weight
300.740000
Exact Mass
300.087685
SMILES
CC(C)(C)OC(=O)N(C)C1=CN=C(C=C1C(=O)OC)Cl
InChI
InChI=1S/C13H17ClN2O4/c1-13(2,3)20-12(18)16(4)9-7-15-10(14)6-8(9)11(17)19-5/h6-7H,1-5H3
InChIKey
ZPAUQPSJRUYRRV-UHFFFAOYSA-N
Synonyms
Methyl 5-((tert-butoxycarbonyl)(methyl)amino)-2-chloroisonicotinate MFCD24470723 methyl 5-{[(tert-butoxy)carbonyl](methyl)amino}-2-chloropyridine-4-carboxylate methyl 2-chloro-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyridine-4-carboxylate SCHEMBL12154830

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
75.22
TPSA
68.73

LogP / Solubility

WLOGP
2.89
MLOGP
2.56
XLogP3
2.4
Consensus LogP
2.62
Log S (ESOL)
-3.62
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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