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CAS 1260831-38-6 1-(3-chlorophenyl)prop-2-en-1-amine molecular structure lightbox
CAS RN: 1260831-38-6

1-(3-chlorophenyl)prop-2-en-1-amine

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260202 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1260831-38-6
  • Purity/Analytical Methods: >99.0%
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1260831-38-6 / 1-(3-chlorophenyl)prop-2-en-1-amine

Standard CAS: 1260831-38-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1260831-38-6
Multi CAS
No
Molecular Formula
C9H10ClN
Molecular Weight
167.630000
Exact Mass
167.050177
SMILES
C=CC(C1=CC(=CC=C1)Cl)N
InChI
InChI=1S/C9H10ClN/c1-2-9(11)7-4-3-5-8(10)6-7/h2-6,9H,1,11H2
InChIKey
SOPUHYOEFODYNT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.58
TPSA
26.02

LogP / Solubility

WLOGP
2.53
MLOGP
2.22
XLogP3
2.3
Consensus LogP
2.35
Log S (ESOL)
-2.74
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.09
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)
-1.95

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
2

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