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CAS 120034-05-1 METHYL 5-BROMO-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLATE molecular structure lightbox
CAS RN: 120034-05-1

METHYL 5-BROMO-2-OXO-1,2-DIHYDRO-3-PYRIDINECARBOXYLATE

  • Product code: SSC-020836
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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: 25g
  • 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 120034-05-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

120034-05-1 / methyl 5-bromo-2-oxo-1H-pyridine-3-carboxylate

methyl 5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylate | RefChem:816944 | 810-101-9

Standard CAS: 120034-05-1 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
120034-05-1
Multi CAS
Yes
Molecular Formula
C7H6BrNO3
Molecular Weight
232.030000
Exact Mass
230.953110
SMILES
COC(=O)C1=CC(=CNC1=O)Br
InChI
InChI=1S/C7H6BrNO3/c1-12-7(11)5-2-4(8)3-9-6(5)10/h2-3H,1H3,(H,9,10)
InChIKey
TXZVFXMZHYRSDN-UHFFFAOYSA-N
Synonyms
methyl 5-bromo-2-oxo-1,2-dihydropyridine-3-carboxylate RefChem:816944 810-101-9 Methyl 5-bromo-2-hydroxynicotinate methyl 5-bromo-2-hydroxypyridine-3-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.1
TPSA
59.16

LogP / Solubility

WLOGP
0.92
MLOGP
0.82
XLogP3
0.7
Consensus LogP
0.81
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.13
Class (Ali)
Moderately 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)
-3.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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