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CAS 120455-86-9 2-Pyrimidineacetaldehyde (9CI) molecular structure lightbox
CAS RN: 120455-86-9

2-Pyrimidineacetaldehyde (9CI)

  • Product code: SSC-021455
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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 120455-86-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

120455-86-9 / 2-pyrimidin-2-ylacetaldehyde

2-(PYRIMIDIN-2-YL)ACETALDEHYDE | 2-Pyrimidineacetaldehyde | 2-pyrimidin-2-ylacetaldehyde

Standard CAS: 120455-86-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120455-86-9
Multi CAS
No
Molecular Formula
C6H6N2O
Molecular Weight
122.120000
Exact Mass
122.048013
SMILES
C1=CN=C(N=C1)CC=O
InChI
InChI=1S/C6H6N2O/c9-5-2-6-7-3-1-4-8-6/h1,3-5H,2H2
InChIKey
SZLRQSBIYPFIKJ-UHFFFAOYSA-N
Synonyms
2-(PYRIMIDIN-2-YL)ACETALDEHYDE 2-Pyrimidineacetaldehyde 2-pyrimidin-2-ylacetaldehyde MFCD10696563 (Pyrimidin-2-yl)acetaldehyde

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
31.8
TPSA
42.85

LogP / Solubility

WLOGP
0.22
MLOGP
0.18
XLogP3
-0.4
Consensus LogP
0.0000
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.87
Class (SILICOS-IT)
Very 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)
-3.31

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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