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CAS 1004-76-8 2-Mercapto-4-hydroxy-5,6-diaminopyrimidine molecular structure lightbox
CAS RN: 1004-76-8

2-Mercapto-4-hydroxy-5,6-diaminopyrimidine

  • Product code: SSC-000975
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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: 25g
  • 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 1004-76-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shenzhen Inquiry

1004-76-8 / 5,6-diamino-2-sulfanylidene-1H-pyrimidin-4-one

4,5-Diamino-2-thiouracil | 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine | 4,5-Diamino-6-hydroxy-2-thiopyrimidine

Standard CAS: 1004-76-8 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1004-76-8
Multi CAS
Yes
Molecular Formula
C4H6N4OS
Molecular Weight
158.180000
Exact Mass
158.026232
SMILES
C1(=C(NC(=S)NC1=O)N)N
InChI
InChI=1S/C4H6N4OS/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
InChIKey
QYSWOQHLIDKEOL-UHFFFAOYSA-N
Synonyms
4,5-Diamino-2-thiouracil 4,5-Diamino-6-hydroxy-2-mercaptopyrimidine 4,5-Diamino-6-hydroxy-2-thiopyrimidine DTXSID00143249 RefChem:96426

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
H-bond acceptors
4
H-bond donors
4
Molar refractivity
41.07
TPSA
100.69

LogP / Solubility

WLOGP
-0.4
MLOGP
-0.36
XLogP3
-1.3
Consensus LogP
-0.69
Log S (ESOL)
-1.01
Class (ESOL)
Soluble
Log S (Ali)
-0.57
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.35
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.97

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

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 (100%): 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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