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CAS 72954-91-7 1-(4-CHLOROPHENYL)-2-METHYLPROPAN-1-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 72954-91-7

1-(4-CHLOROPHENYL)-2-METHYLPROPAN-1-AMINE HYDROCHLORIDE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250611 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS72954-91-7
  • Purity/Analytical Methods: >99.0%
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72954-91-7 / 1-(4-chlorophenyl)-2-methylpropan-1-amine;hydrochloride

Standard CAS: 72954-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
72954-91-7
Multi CAS
No
Molecular Formula
C10H15CL2N
Molecular Weight
220.140000
Exact Mass
219.058155
InChI
InChI=1S/C10H14ClN.ClH/c1-7(2)10(12)8-3-5-9(11)6-4-8;/h3-7,10H,12H2,1-2H3;1H
InChIKey
VCBGQWZZQKYLLK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.47
TPSA
26.02

LogP / Solubility

WLOGP
3.42
MLOGP
3.01
XLogP3
3.42
Consensus LogP
3.28
Log S (ESOL)
-3.57
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
Class (SILICOS-IT)
Slightly 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)
-1.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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