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CAS 1270099-77-8 (1S)-1-(4-BROMOPHENYL)-2-METHOXYETHAN-1-AMINE molecular structure lightbox
CAS RN: 1270099-77-8

(1S)-1-(4-BROMOPHENYL)-2-METHOXYETHAN-1-AMINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250210 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1270099-77-8
  • Purity/Analytical Methods: >99.0%
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1270099-77-8 / (1S)-1-(4-bromophenyl)-2-methoxyethanamine

Standard CAS: 1270099-77-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1270099-77-8
Multi CAS
No
Molecular Formula
C9H12BrNO
Molecular Weight
230.100000
Exact Mass
229.010230
SMILES
COC[C@H](C1=CC=C(C=C1)Br)N
InChI
InChI=1S/C9H12BrNO/c1-12-6-9(11)7-2-4-8(10)5-3-7/h2-5,9H,6,11H2,1H3/t9-/m1/s1
InChIKey
AOPHCXXWOIWZSC-SECBINFHSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.95
TPSA
35.25

LogP / Solubility

WLOGP
2.1
MLOGP
1.85
XLogP3
1.4
Consensus LogP
1.78
Log S (ESOL)
-2.76
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.96
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.25
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)
-2.64

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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