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CAS 1072438-54-0 Methyl 2-(aMinoMethyl)pyridine-4-carboxylate hydrochloride molecular structure lightbox
CAS RN: 1072438-54-0

Methyl 2-(aMinoMethyl)pyridine-4-carboxylate hydrochloride

  • Product code: SSC-008716
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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: ＞97%
  • 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 1072438-54-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1072438-54-0 / methyl 2-(aminomethyl)pyridine-4-carboxylate;hydrochloride

methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride | Methyl 2-(aminomethyl)isonicotinate hydrochloride | methyl 2-(aminomethyl)isonicotinate HCl

Standard CAS: 1072438-54-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1072438-54-0
Multi CAS
Yes
Molecular Formula
C8H11ClN2O2
Molecular Weight
202.640000
Exact Mass
202.050905
SMILES
COC(=O)C1=CC(=NC=C1)CN.Cl
InChI
InChI=1S/C8H10N2O2.ClH/c1-12-8(11)6-2-3-10-7(4-6)5-9;/h2-4H,5,9H2,1H3;1H
InChIKey
YYGVAWOBVTZCHF-UHFFFAOYSA-N
Synonyms
methyl 2-(aminomethyl)pyridine-4-carboxylate hydrochloride Methyl 2-(aminomethyl)isonicotinate hydrochloride methyl 2-(aminomethyl)isonicotinate HCl MFCD09878665 methyl 2-(aminomethyl)pyridine-4-carboxylate;hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
50.72
TPSA
65.21

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.84
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)
-3.42

Drug-likeness / Medicinal Chemistry

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

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