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CAS 17587-95-0 2-chloro-N4-methylpyrimidine-4,5-diamine molecular structure lightbox
CAS RN: 17587-95-0

2-chloro-N4-methylpyrimidine-4,5-diamine

  • Product code: SSC-077107
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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: ≥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 17587-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

17587-95-0 / 2-chloro-4-N-methylpyrimidine-4,5-diamine

Standard CAS: 17587-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
17587-95-0
Multi CAS
No
Molecular Formula
C5H7ClN4
Molecular Weight
158.590000
Exact Mass
158.035924
SMILES
CNC1=NC(=NC=C1N)Cl
InChI
InChI=1S/C5H7ClN4/c1-8-4-3(7)2-9-5(6)10-4/h2H,7H2,1H3,(H,8,9,10)
InChIKey
VDGJDQNGSRECJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
41
TPSA
63.83

LogP / Solubility

WLOGP
0.75
MLOGP
0.66
XLogP3
0.8
Consensus LogP
0.74
Log S (ESOL)
-1.68
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.44
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)
-3.15

Drug-likeness / Medicinal Chemistry

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

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