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CAS 877964-68-6 2-(CHLOROMETHYL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[4,5]THIENO[2,3-D]PYRIMIDIN-4-AMINE molecular structure lightbox
CAS RN: 877964-68-6

2-(CHLOROMETHYL)-6,7,8,9-TETRAHYDRO-5H-CYCLOHEPTA[4,5]THIENO[2,3-D]PYRIMIDIN-4-AMINE

  • Product code: SSC-198090
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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: 0.25g
  • 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 877964-68-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

877964-68-6 / 5-(chloromethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine

Standard CAS: 877964-68-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
877964-68-6
Multi CAS
No
Molecular Formula
C12H14CLN3S
Molecular Weight
267.780000
Exact Mass
267.059696
InChI
InChI=1S/C12H14ClN3S/c13-6-9-15-11(14)10-7-4-2-1-3-5-8(7)17-12(10)16-9/h1-6H2,(H2,14,15,16)
InChIKey
GVIHGUXIETVAQF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
72.64
TPSA
51.8

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.4
Consensus LogP
3.19
Log S (ESOL)
-3.89
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.24
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.02

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

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