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CAS 1213546-44-1 (R)-1-(4-bromo-2-chlorophenyl)ethanamine molecular structure lightbox
CAS RN: 1213546-44-1

(R)-1-(4-bromo-2-chlorophenyl)ethanamine

  • Product code: SSC-023399
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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 1213546-44-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1213546-44-1 / (1R)-1-(4-bromo-2-chlorophenyl)ethanamine

(1r)-1-(4-bromo-2-chlorophenyl)ethan-1-amine | MFCD14563000 | (1R)-1-(4-Bromo-2-chlorophenyl)ethylamine

Standard CAS: 1213546-44-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1213546-44-1
Multi CAS
No
Molecular Formula
C8H9BrClN
Molecular Weight
234.520000
Exact Mass
232.960690
SMILES
C[C@H](C1=C(C=C(C=C1)Br)Cl)N
InChI
InChI=1S/C8H9BrClN/c1-5(11)7-3-2-6(9)4-8(7)10/h2-5H,11H2,1H3/t5-/m1/s1
InChIKey
HIVILXRPZVDOLD-RXMQYKEDSA-N
Synonyms
(1r)-1-(4-bromo-2-chlorophenyl)ethan-1-amine MFCD14563000 (1R)-1-(4-Bromo-2-chlorophenyl)ethylamine (R)-1-(4-Bromo-2-chlorophenyl)ethanamine SCHEMBL22664912

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
51.75
TPSA
26.02

LogP / Solubility

WLOGP
3.12
MLOGP
2.75
XLogP3
2.5
Consensus LogP
2.79
Log S (ESOL)
-3.6
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.74
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.9
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)
-1.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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