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CAS 1159826-53-5 METHYL 4-CHLOROMETHYLNICOTINIC ACID HCL molecular structure lightbox
CAS RN: 1159826-53-5

METHYL 4-CHLOROMETHYLNICOTINIC ACID HCL

  • Product code: SSC-015924
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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 1159826-53-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1159826-53-5 / methyl 4-(chloromethyl)pyridine-3-carboxylate;hydrochloride

Methyl 4-(chloromethyl)nicotinate hydrochloride | MFCD12068443 | 3-Pyridinecarboxylic acid, 4-(chloromethyl)-, methyl ester, hydrochloride (1:1)

Standard CAS: 1159826-53-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1159826-53-5
Multi CAS
Yes
Molecular Formula
C8H9Cl2NO2
Molecular Weight
222.070000
Exact Mass
221.001034
SMILES
COC(=O)C1=C(C=CN=C1)CCl.Cl
InChI
InChI=1S/C8H8ClNO2.ClH/c1-12-8(11)7-5-10-3-2-6(7)4-9;/h2-3,5H,4H2,1H3;1H
InChIKey
ZZSNROUQNZMZIA-UHFFFAOYSA-N
Synonyms
Methyl 4-(chloromethyl)nicotinate hydrochloride MFCD12068443 3-Pyridinecarboxylic acid, 4-(chloromethyl)-, methyl ester, hydrochloride (1:1) Methyl 4-chloromethylnicotinic acid, HCl methyl 4-(chloromethyl)pyridine-3-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
3
H-bond donors
1
Molar refractivity
52.38
TPSA
39.19

LogP / Solubility

WLOGP
2.03
MLOGP
1.79
XLogP3
2.03
Consensus LogP
1.95
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.85
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.63

Drug-likeness / Medicinal Chemistry

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

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