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CAS 1159826-47-7 2-(3-Methoxy-4-broMophenyl)-ethylaMine HCl molecular structure lightbox
CAS RN: 1159826-47-7

2-(3-Methoxy-4-broMophenyl)-ethylaMine HCl

  • Product code: SSC-015923
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1159826-47-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1159826-47-7 / 2-(4-bromo-3-methoxyphenyl)ethanamine;hydrochloride

2-(4-Bromo-3-methoxyphenyl)ethanamine hydrochloride | 2-(3-Methoxy-4-bromophenyl)-ethylamine HCl | MFCD11053673

Standard CAS: 1159826-47-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1159826-47-7
Multi CAS
No
Molecular Formula
C9H13BrClNO
Molecular Weight
266.560000
Exact Mass
264.986900
SMILES
COC1=C(C=CC(=C1)CCN)Br.Cl
InChI
InChI=1S/C9H12BrNO.ClH/c1-12-9-6-7(4-5-11)2-3-8(9)10;/h2-3,6H,4-5,11H2,1H3;1H
InChIKey
YXZWLBQGJTWRTR-UHFFFAOYSA-N
Synonyms
2-(4-Bromo-3-methoxyphenyl)ethanamine hydrochloride 2-(3-Methoxy-4-bromophenyl)-ethylamine HCl MFCD11053673 2-(4-bromo-3-methoxyphenyl)ethanamine;hydrochloride 2-(3-Methoxy-4-bromophenyl)-ethylamine hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
60.7
TPSA
35.25

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.38
Consensus LogP
2.29
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.66

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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