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CAS 1122089-67-1 2-cyclopentyl-6-methoxyisonicotinic acid molecular structure lightbox
CAS RN: 1122089-67-1

2-cyclopentyl-6-methoxyisonicotinic acid

  • Product code: SSC-012689
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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 1122089-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1122089-67-1 / 2-cyclopentyl-6-methoxypyridine-4-carboxylic acid

2-cyclopentyl-6-methoxyisonicotinic acid | 2-cyclopentyl-6-methoxypyridine-4-carboxylic acid | MFCD18259606

Standard CAS: 1122089-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1122089-67-1
Multi CAS
No
Molecular Formula
C12H15NO3
Molecular Weight
221.250000
Exact Mass
221.105193
SMILES
COC1=CC(=CC(=N1)C2CCCC2)C(=O)O
InChI
InChI=1S/C12H15NO3/c1-16-11-7-9(12(14)15)6-10(13-11)8-4-2-3-5-8/h6-8H,2-5H2,1H3,(H,14,15)
InChIKey
HNBBOUJRDHVLFJ-UHFFFAOYSA-N
Synonyms
2-cyclopentyl-6-methoxyisonicotinic acid 2-cyclopentyl-6-methoxypyridine-4-carboxylic acid MFCD18259606 2-cyclopentyl-6-methoxy-isonicotinic acid SCHEMBL1425163

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.96
TPSA
59.42

LogP / Solubility

WLOGP
2.45
MLOGP
2.16
XLogP3
2.3
Consensus LogP
2.3
Log S (ESOL)
-2.83
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.14
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
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)
-2.33

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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