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CAS 306935-31-9 5-HEX-1-YNYLNICOTINIC ACID molecular structure lightbox
CAS RN: 306935-31-9

5-HEX-1-YNYLNICOTINIC ACID

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250904 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS306935-31-9
  • Purity/Analytical Methods: >99.0%
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306935-31-9 / 5-hex-1-ynylpyridine-3-carboxylic acid

Standard CAS: 306935-31-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
306935-31-9
Multi CAS
No
Molecular Formula
C12H13NO2
Molecular Weight
203.240000
Exact Mass
203.094629
InChI
InChI=1S/C12H13NO2/c1-2-3-4-5-6-10-7-11(12(14)15)9-13-8-10/h7-9H,2-4H2,1H3,(H,14,15)
InChIKey
FKWDNFDBDZUPIQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.6
TPSA
50.19

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
2.7
Consensus LogP
2.35
Log S (ESOL)
-2.66
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.27
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)
-2.31

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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