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CAS 1753-49-7 5-Pyrimidinecarbonitrile, 1,2-dihydro-2-oxo- (7CI,9CI) molecular structure lightbox
CAS RN: 1753-49-7

5-Pyrimidinecarbonitrile, 1,2-dihydro-2-oxo- (7CI,9CI)

  • Product code: SSC-076952
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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: 0.1g, 0.25g, 1g
  • 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 1753-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 1 In Stock Hong Kong Inquiry
0.25g ≥95% 1 In Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1753-49-7 / 2-oxo-1H-pyrimidine-5-carbonitrile

Standard CAS: 1753-49-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1753-49-7
Multi CAS
No
Molecular Formula
C5H3N3O
Molecular Weight
121.100000
Exact Mass
121.027612
SMILES
C1=C(C=NC(=O)N1)C#N
InChI
InChI=1S/C5H3N3O/c6-1-4-2-7-5(9)8-3-4/h2-3H,(H,7,8,9)
InChIKey
VIALDVYHGXADJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
29.57
TPSA
69.54

LogP / Solubility

WLOGP
-0.36
MLOGP
-0.32
XLogP3
-0.8
Consensus LogP
-0.49
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-0.29
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.15
Class (SILICOS-IT)
Very 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)
-3.71

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)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H311 (100%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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