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CAS 1122-74-3 4-IODO-2-(METHYLTHIO)PYRIMIDINE molecular structure lightbox
CAS RN: 1122-74-3

4-IODO-2-(METHYLTHIO)PYRIMIDINE

  • Product code: SSC-012675
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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: 1g
  • Available purity: ＞97%
  • 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 1122-74-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

1122-74-3 / 4-iodo-2-methylsulfanylpyrimidine

4-Iodo-2-(methylthio)pyrimidine | DTXSID50397457 | RefChem:524167

Standard CAS: 1122-74-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1122-74-3
Multi CAS
No
Molecular Formula
C5H5IN2S
Molecular Weight
252.080000
Exact Mass
251.921820
SMILES
CSC1=NC=CC(=N1)I
InChI
InChI=1S/C5H5IN2S/c1-9-5-7-3-2-4(6)8-5/h2-3H,1H3
InChIKey
SECBGKYJKCNDID-UHFFFAOYSA-N
Synonyms
4-Iodo-2-(methylthio)pyrimidine DTXSID50397457 RefChem:524167 DTXCID80348316 689-840-2

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
46.53
TPSA
25.78

LogP / Solubility

WLOGP
1.8
MLOGP
1.59
XLogP3
1.7
Consensus LogP
1.7
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately 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
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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