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CAS 1259986-39-4 2-Bromo-4-methylphenylalanine molecular structure lightbox
CAS RN: 1259986-39-4

2-Bromo-4-methylphenylalanine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260618 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: LINB905216
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1259986-39-4 / 2-amino-3-(2-bromo-4-methylphenyl)propanoic acid

Standard CAS: 1259986-39-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1259986-39-4
Multi CAS
No
Molecular Formula
C10H12BrNO2
Molecular Weight
258.110000
Exact Mass
257.005140
SMILES
CC1=CC(=C(C=C1)CC(C(=O)O)N)Br
InChI
InChI=1S/C10H12BrNO2/c1-6-2-3-7(8(11)4-6)5-9(12)10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)
InChIKey
ZYNHHRLIBMEBBP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
2
Molar refractivity
58.19
TPSA
63.32

LogP / Solubility

WLOGP
1.71
MLOGP
1.51
XLogP3
-0.4
Consensus LogP
0.94
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
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)
-3.08

Drug-likeness / Medicinal Chemistry

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

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