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CAS 1212315-80-4 (1R)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine molecular structure lightbox
CAS RN: 1212315-80-4

(1R)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine

  • Product code: SSC-023030
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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 1212315-80-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1212315-80-4 / (1R)-1-(3-bromo-4-methoxyphenyl)ethanamine

(1R)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine | (1R)-1-(3-bromo-4-methoxyphenyl)ethanamine | (R)-1-(3-Bromo-4-methoxyphenyl)ethanamine

Standard CAS: 1212315-80-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1212315-80-4
Multi CAS
No
Molecular Formula
C9H12BrNO
Molecular Weight
230.100000
Exact Mass
229.010230
SMILES
C[C@H](C1=CC(=C(C=C1)OC)Br)N
InChI
InChI=1S/C9H12BrNO/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-6H,11H2,1-2H3/t6-/m1/s1
InChIKey
ODYLWSUKSYAEEN-ZCFIWIBFSA-N
Synonyms
(1R)-1-(3-bromo-4-methoxyphenyl)ethan-1-amine (1R)-1-(3-bromo-4-methoxyphenyl)ethanamine (R)-1-(3-Bromo-4-methoxyphenyl)ethanamine SCHEMBL15210443 MFCD08057382

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
53.3
TPSA
35.25

LogP / Solubility

WLOGP
2.48
MLOGP
2.18
XLogP3
1.8
Consensus LogP
2.15
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.36

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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