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CAS 116393-71-6 Methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate molecular structure lightbox
CAS RN: 116393-71-6

Methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate

  • Product code: SSC-016448
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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: ≥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 116393-71-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

116393-71-6 / methyl 5-iodo-2,4-dioxo-1H-pyrimidine-6-carboxylate

Methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate | methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate | methyl 5-iodo-2,4-dioxo-1H-pyrimidine-6-carboxylate

Standard CAS: 116393-71-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
116393-71-6
Multi CAS
Yes
Molecular Formula
C6H5IN2O4
Molecular Weight
296.020000
Exact Mass
295.929400
SMILES
COC(=O)C1=C(C(=O)NC(=O)N1)I
InChI
InChI=1S/C6H5IN2O4/c1-13-5(11)3-2(7)4(10)9-6(12)8-3/h1H3,(H2,8,9,10,12)
InChIKey
GPLIKJXNEXUIGI-UHFFFAOYSA-N
Synonyms
Methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxylate methyl 5-iodo-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylate methyl 5-iodo-2,4-dioxo-1H-pyrimidine-6-carboxylate MFCD12498716 SCHEMBL721573

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.74
TPSA
92.02

LogP / Solubility

WLOGP
-0.55
MLOGP
-0.47
XLogP3
-0.3
Consensus LogP
-0.44
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.91

Drug-likeness / Medicinal Chemistry

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