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CAS 1646570-05-9 (3-Bromo-5-methylphenyl)methanamine hydrochloride molecular structure lightbox
CAS RN: 1646570-05-9

(3-Bromo-5-methylphenyl)methanamine hydrochloride

  • Product code: SSC-071987
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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: 1g
  • 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 1646570-05-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1646570-05-9 / (3-bromo-5-methylphenyl)methanamine;hydrochloride

Standard CAS: 1646570-05-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1646570-05-9
Multi CAS
No
Molecular Formula
C8H11BrClN
Molecular Weight
236.530000
Exact Mass
234.976340
SMILES
CC1=CC(=CC(=C1)Br)CN.Cl
InChI
InChI=1S/C8H10BrN.ClH/c1-6-2-7(5-10)4-8(9)3-6;/h2-4H,5,10H2,1H3;1H
InChIKey
GAFNGRKYVICNLB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
54.02
TPSA
26.02

LogP / Solubility

WLOGP
2.64
MLOGP
2.33
XLogP3
2.64
Consensus LogP
2.54
Log S (ESOL)
-3.31
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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