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CAS 4994-88-1 5,6,7,8-TETRAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-YLAMINE molecular structure lightbox
CAS RN: 4994-88-1

5,6,7,8-TETRAHYDRO-BENZO[4,5]THIENO[2,3-D]PYRIMIDIN-4-YLAMINE

  • Product code: SSC-156209
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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: 5g
  • 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 4994-88-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

4994-88-1 / 5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine

Standard CAS: 4994-88-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4994-88-1
Multi CAS
Yes
Molecular Formula
C10H11N3S
Molecular Weight
205.280000
Exact Mass
205.067369
InChI
InChI=1S/C10H11N3S/c11-9-8-6-3-1-2-4-7(6)14-10(8)13-5-12-9/h5H,1-4H2,(H2,11,12,13)
InChIKey
QXPQVUQBEBHHQP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
58.47
TPSA
51.8

LogP / Solubility

WLOGP
2.15
MLOGP
1.89
XLogP3
2.4
Consensus LogP
2.15
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.8
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.78
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.44

Drug-likeness / Medicinal Chemistry

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

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