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CAS 1005-39-6 4,6-DIAMINO-2-METHYLMERCAPTOPYRIMIDINE molecular structure lightbox
CAS RN: 1005-39-6

4,6-DIAMINO-2-METHYLMERCAPTOPYRIMIDINE

  • Product code: SSC-001077
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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, 5g, 10g, 25g
  • 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 1005-39-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Hong Kong Inquiry
5g >97% 0 Out of Stock Beijing Inquiry
10g >97% 0 Out of Stock Beijing Inquiry
25g >97% 0 Out of Stock Shenzhen Inquiry

1005-39-6 / 2-methylsulfanylpyrimidine-4,6-diamine

2-(methylthio)pyrimidine-4,6-diamine | 4,6-Pyrimidinediamine, 2-(methylthio)- | 2-methylsulfanylpyrimidine-4,6-diamine

Standard CAS: 1005-39-6 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1005-39-6
Multi CAS
Yes
Molecular Formula
C5H8N4S
Molecular Weight
156.210000
Exact Mass
156.046967
SMILES
CSC1=NC(=CC(=N1)N)N
InChI
InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
InChIKey
AHAIUNAIAHSWPG-UHFFFAOYSA-N
Synonyms
2-(methylthio)pyrimidine-4,6-diamine 4,6-Pyrimidinediamine, 2-(methylthio)- 2-methylsulfanylpyrimidine-4,6-diamine 2-Methylthiopyrimidine-4,6-diamine XA8M4S5AYA

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
2
Molar refractivity
42.64
TPSA
77.82

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
0.4
Consensus LogP
0.36
Log S (ESOL)
-1.42
Class (ESOL)
Soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.1
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)
-3.42

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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