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CAS 179555-12-5 6-Amino-4-methyl-nicotinic acid methyl ester molecular structure lightbox
CAS RN: 179555-12-5

6-Amino-4-methyl-nicotinic acid methyl ester

  • Product code: SSC-080002
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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 179555-12-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

179555-12-5 / methyl 6-amino-4-methylpyridine-3-carboxylate

Standard CAS: 179555-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
179555-12-5
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
CC1=CC(=NC=C1C(=O)OC)N
InChI
InChI=1S/C8H10N2O2/c1-5-3-7(9)10-4-6(5)8(11)12-2/h3-4H,1-2H3,(H2,9,10)
InChIKey
PRFJNCHHLJFFSN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.73
TPSA
65.21

LogP / Solubility

WLOGP
0.76
MLOGP
0.66
XLogP3
0.7
Consensus LogP
0.71
Log S (ESOL)
-1.65
Class (ESOL)
Soluble
Log S (Ali)
-1.47
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.49
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

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

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