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CAS 14001-70-8 2-(Methylthio)-5-nitropyrimidine molecular structure lightbox
CAS RN: 14001-70-8

2-(Methylthio)-5-nitropyrimidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260226 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: LINM893557
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14001-70-8 / 2-methylsulfanyl-5-nitropyrimidine

Standard CAS: 14001-70-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
14001-70-8
Multi CAS
No
Molecular Formula
C5H5N3O2S
Molecular Weight
171.180000
Exact Mass
171.010248
SMILES
CSC1=NC=C(C=N1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O2S/c1-11-5-6-2-4(3-7-5)8(9)10/h2-3H,1H3
InChIKey
APNBIRVIHOWZRZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
40.47
TPSA
68.92

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
0.9
Consensus LogP
0.99
Log S (ESOL)
-1.87
Class (ESOL)
Soluble
Log S (Ali)
-1.76
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.93
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)
-2.98

Drug-likeness / Medicinal Chemistry

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

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