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CAS 1095822-20-0 Ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate molecular structure lightbox
CAS RN: 1095822-20-0

Ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate

  • Product code: SSC-010947
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 1g, 0.1g, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1095822-20-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 5 In Stock Shanghai Inquiry
1g ≥95% 1 In Stock Beijing Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1095822-20-0 / ethyl 2-(4-hydroxy-6-oxo-1H-pyrimidin-5-yl)acetate

ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate | RefChem:593828 | 696-349-7

Standard CAS: 1095822-20-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1095822-20-0
Multi CAS
No
Molecular Formula
C8H10N2O4
Molecular Weight
198.180000
Exact Mass
198.064057
SMILES
CCOC(=O)CC1=C(N=CNC1=O)O
InChI
InChI=1S/C8H10N2O4/c1-2-14-6(11)3-5-7(12)9-4-10-8(5)13/h4H,2-3H2,1H3,(H2,9,10,12,13)
InChIKey
CXFWVKQYNKXWNT-UHFFFAOYSA-N
Synonyms
ethyl 2-(4,6-dihydroxypyrimidin-5-yl)acetate RefChem:593828 696-349-7 Ethyl 2-(4,6-Dihydroxy-5-pyrimidyl)acetate MFCD20527459

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
2
Molar refractivity
46.86
TPSA
92.28

LogP / Solubility

WLOGP
-0.42
MLOGP
-0.37
XLogP3
-0.7
Consensus LogP
-0.5
Log S (ESOL)
-0.92
Class (ESOL)
Very soluble
Log S (Ali)
-0.88
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.96
Class (SILICOS-IT)
Very 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)
-4.23

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501

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