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CAS 94850-30-3 2-(7-BROMO-5-METHYL-1H-INDOL-3-YL)ETHANAMINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 94850-30-3

2-(7-BROMO-5-METHYL-1H-INDOL-3-YL)ETHANAMINE HYDROCHLORIDE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260615 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS94850-30-3
  • Purity/Analytical Methods: >99.0%
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94850-30-3 / 2-(7-bromo-5-methyl-1H-indol-3-yl)ethanamine;hydrochloride

Standard CAS: 94850-30-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
94850-30-3
Multi CAS
No
Molecular Formula
C11H14BRCLN2
Molecular Weight
289.600000
Exact Mass
288.002890
InChI
InChI=1S/C11H13BrN2.ClH/c1-7-4-9-8(2-3-13)6-14-11(9)10(12)5-7;/h4-6,14H,2-3,13H2,1H3;1H
InChIKey
JTGXAPNFKATYDN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.27
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
2
Molar refractivity
70.74
TPSA
41.81

LogP / Solubility

WLOGP
3.16
MLOGP
2.79
XLogP3
3.16
Consensus LogP
3.04
Log S (ESOL)
-3.94
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.41
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.24

Drug-likeness / Medicinal Chemistry

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

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