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CAS 26258-21-9 RARECHEM AQ NN 0100 molecular structure lightbox
CAS RN: 26258-21-9

RARECHEM AQ NN 0100

  • Product code: SSC-123564
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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 26258-21-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

26258-21-9 / 1,3,4,5,6,7-hexahydrobenzimidazol-2-one

Standard CAS: 26258-21-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
26258-21-9
Multi CAS
No
Molecular Formula
C7H10N2O
Molecular Weight
138.170000
Exact Mass
138.079313
SMILES
C1CCC2=C(C1)NC(=O)N2
InChI
InChI=1S/C7H10N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H2,(H2,8,9,10)
InChIKey
KITZBYBFZNVHFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.57
H-bond acceptors
1
H-bond donors
2
Molar refractivity
38.06
TPSA
48.65

LogP / Solubility

WLOGP
0.58
MLOGP
0.5
XLogP3
0.2
Consensus LogP
0.43
Log S (ESOL)
-1.43
Class (ESOL)
Soluble
Log S (Ali)
-1.11
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.04
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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