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CAS 172529-94-1 1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]- molecular structure lightbox
CAS RN: 172529-94-1

1,3-Propanediol, 2-[2-(2-amino-6-chloro-9H-purin-9-yl)ethyl]-

  • Product code: SSC-075834
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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 172529-94-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

172529-94-1 / 2-[2-(2-amino-6-chloropurin-9-yl)ethyl]propane-1,3-diol

Standard CAS: 172529-94-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
172529-94-1
Multi CAS
No
Molecular Formula
C10H14ClN5O2
Molecular Weight
271.700000
Exact Mass
271.083602
SMILES
C1=NC2=C(N1CCC(CO)CO)N=C(N=C2Cl)N
InChI
InChI=1S/C10H14ClN5O2/c11-8-7-9(15-10(12)14-8)16(5-13-7)2-1-6(3-17)4-18/h5-6,17-18H,1-4H2,(H2,12,14,15)
InChIKey
FSJCDRZLIWVLEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
3
Molar refractivity
67.02
TPSA
110.08

LogP / Solubility

WLOGP
0.05
MLOGP
0.06
XLogP3
-0.2
Consensus LogP
-0.03
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.07
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-4.34

Drug-likeness / Medicinal Chemistry

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

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