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CAS 233608-12-3 1-(4-BROMOPHENYL)PROP-2-EN-1-AMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 233608-12-3

1-(4-BROMOPHENYL)PROP-2-EN-1-AMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251223 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS233608-12-3
  • Purity/Analytical Methods: >99.0%
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233608-12-3 / 1-(4-bromophenyl)prop-2-en-1-amine;hydrochloride

Standard CAS: 233608-12-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
233608-12-3
Multi CAS
No
Molecular Formula
C9H11BrClN
Molecular Weight
248.550000
Exact Mass
246.976340
SMILES
C=CC(C1=CC=C(C=C1)Br)N.Cl
InChI
InChI=1S/C9H10BrN.ClH/c1-2-9(11)7-3-5-8(10)6-4-7;/h2-6,9H,1,11H2;1H
InChIKey
NUFACMNOGHWGQD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
58.52
TPSA
26.02

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.06
Consensus LogP
2.94
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.07

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
2

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