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CAS 110556-33-7 METHYL (R)-(+)-3-BROMO-2-METHYLPROPIONATE molecular structure lightbox
CAS RN: 110556-33-7

METHYL (R)-(+)-3-BROMO-2-METHYLPROPIONATE

  • Product code: SSC-011590
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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: ≥97%
  • 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 110556-33-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 0 Out of Stock Hong Kong Inquiry

110556-33-7 / methyl (2R)-3-bromo-2-methylpropanoate

Methyl 3-bromo-2-methylpropanoate | DTXSID10340848 | RefChem:157447

Standard CAS: 110556-33-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110556-33-7
Multi CAS
Yes
Molecular Formula
C5H9BrO2
Molecular Weight
181.030000
Exact Mass
179.978590
SMILES
C[C@@H](CBr)C(=O)OC
InChI
InChI=1S/C5H9BrO2/c1-4(3-6)5(7)8-2/h4H,3H2,1-2H3/t4-/m0/s1
InChIKey
FKWNAVCXZSQYTA-BYPYZUCNSA-N
Synonyms
Methyl 3-bromo-2-methylpropanoate DTXSID10340848 RefChem:157447 DTXCID30291929 M-3-B-2-MP

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
34.97
TPSA
26.3

LogP / Solubility

WLOGP
1.19
MLOGP
1.05
XLogP3
1.4
Consensus LogP
1.21
Log S (ESOL)
-1.58
Class (ESOL)
Soluble
Log S (Ali)
-1.9
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.06
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)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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