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CAS 100707-68-4 3-chloro-2-n-butoxypyridine molecular structure lightbox
CAS RN: 100707-68-4

3-chloro-2-n-butoxypyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260410 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS100707-68-4
  • Purity/Analytical Methods: >99.0%
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100707-68-4 / 2-butoxy-3-chloropyridine

2-butoxy-3-chloropyridine | 3-chloro-2-n-butoxypyridine | MFCD00234558

Standard CAS: 100707-68-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100707-68-4
Multi CAS
No
Molecular Formula
C9H12ClNO
Molecular Weight
185.650000
Exact Mass
185.060742
SMILES
CCCCOC1=C(C=CC=N1)Cl
InChI
InChI=1S/C9H12ClNO/c1-2-3-7-12-9-8(10)5-4-6-11-9/h4-6H,2-3,7H2,1H3
InChIKey
WKHWRUVMZFLCPX-UHFFFAOYSA-N
Synonyms
2-butoxy-3-chloropyridine 3-chloro-2-n-butoxypyridine MFCD00234558 2-butoxy-3-chloro-pyridine SCHEMBL8983543

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
49.65
TPSA
22.12

LogP / Solubility

WLOGP
2.91
MLOGP
2.56
XLogP3
3
Consensus LogP
2.82
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.19
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
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)
-1.78

Drug-likeness / Medicinal Chemistry

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

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