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CAS 117147-06-5 4-Hydrazino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester molecular structure lightbox
CAS RN: 117147-06-5

4-Hydrazino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester

  • Product code: SSC-016992
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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: 5g
  • 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 117147-06-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

117147-06-5 / ethyl 4-hydrazinyl-2-methylsulfanylpyrimidine-5-carboxylate

ETHYL 4-HYDRAZINYL-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXYLATE | ethyl 4-hydrazinyl-2-methylsulfanylpyrimidine-5-carboxylate | SCHEMBL1816274

Standard CAS: 117147-06-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
117147-06-5
Multi CAS
No
Molecular Formula
C8H12N4O2S
Molecular Weight
228.270000
Exact Mass
228.068097
SMILES
CCOC(=O)C1=CN=C(N=C1NN)SC
InChI
InChI=1S/C8H12N4O2S/c1-3-14-7(13)5-4-10-8(15-2)11-6(5)12-9/h4H,3,9H2,1-2H3,(H,10,11,12)
InChIKey
ADWQLCFGVOWZGZ-UHFFFAOYSA-N
Synonyms
ETHYL 4-HYDRAZINYL-2-(METHYLTHIO)PYRIMIDINE-5-CARBOXYLATE ethyl 4-hydrazinyl-2-methylsulfanylpyrimidine-5-carboxylate SCHEMBL1816274 ADWQLCFGVOWZGZ-UHFFFAOYSA-N MFCD09837145

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
7
H-bond donors
2
Molar refractivity
57.58
TPSA
90.13

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
1.4
Consensus LogP
0.88
Log S (ESOL)
-1.7
Class (ESOL)
Soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.64

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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