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CAS 21165-13-9 methyl 2-(2-bromophenyl)-2-hydroxyacetate molecular structure lightbox
CAS RN: 21165-13-9

methyl 2-(2-bromophenyl)-2-hydroxyacetate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260504 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21165-13-9
  • Purity/Analytical Methods: >99.0%
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21165-13-9 / methyl 2-(2-bromophenyl)-2-hydroxyacetate

Standard CAS: 21165-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21165-13-9
Multi CAS
No
Molecular Formula
C9H9BrO3
Molecular Weight
245.070000
Exact Mass
243.973510
SMILES
COC(=O)C(C1=CC=CC=C1Br)O
InChI
InChI=1S/C9H9BrO3/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8,11H,1H3
InChIKey
YMDUHSJVKGJWQW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
51.12
TPSA
46.53

LogP / Solubility

WLOGP
1.66
MLOGP
1.46
XLogP3
1.8
Consensus LogP
1.64
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.76
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
Class (SILICOS-IT)
Moderately 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)
-3.04

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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