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CAS 40066-21-5 (4-CHLOROBENZYL)ISOPROPYLAMINE molecular structure lightbox
CAS RN: 40066-21-5

(4-CHLOROBENZYL)ISOPROPYLAMINE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250803 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS40066-21-5
  • Purity/Analytical Methods: >99.0%
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40066-21-5 / N-[(4-chlorophenyl)methyl]propan-2-amine

Standard CAS: 40066-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
40066-21-5
Multi CAS
Yes
Molecular Formula
C10H14CLN
Molecular Weight
183.680000
Exact Mass
183.081477
InChI
InChI=1S/C10H14ClN/c1-8(2)12-7-9-3-5-10(11)6-4-9/h3-6,8,12H,7H2,1-2H3
InChIKey
YAZQVBQICNBWOE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
1
Molar refractivity
53.43
TPSA
12.03

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
3
Consensus LogP
2.78
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-1.83

Drug-likeness / Medicinal Chemistry

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

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