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CAS 18202-66-9 6-TERT-BUTYLPYRIMIDINE-2,4-DIOL molecular structure lightbox
CAS RN: 18202-66-9

6-TERT-BUTYLPYRIMIDINE-2,4-DIOL

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Batchno.20260310 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS18202-66-9
  • Purity/Analytical Methods: >99.0%
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18202-66-9 / 6-tert-butyl-1H-pyrimidine-2,4-dione

Standard CAS: 18202-66-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
18202-66-9
Multi CAS
No
Molecular Formula
C8H12N2O2
Molecular Weight
168.190000
Exact Mass
168.089878
SMILES
CC(C)(C)C1=CC(=O)NC(=O)N1
InChI
InChI=1S/C8H12N2O2/c1-8(2,3)5-4-6(11)10-7(12)9-5/h4H,1-3H3,(H2,9,10,11,12)
InChIKey
BFWDTJWBVUGSOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
46.38
TPSA
65.72

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
0.5
Consensus LogP
0.39
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.05
Class (SILICOS-IT)
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)
-3.49

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] 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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