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CAS 255706-13-9 Dabigatran Etexilate iMpurity I molecular structure lightbox
CAS RN: 255706-13-9

Dabigatran Etexilate iMpurity I

  • Product code: SSC-121659
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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 255706-13-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

255706-13-9 / hexyl (NZ)-N-[amino-(4-aminophenyl)methylidene]carbamate

Standard CAS: 255706-13-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
255706-13-9
Multi CAS
No
Molecular Formula
C14H21N3O2
Molecular Weight
263.340000
Exact Mass
263.163377
SMILES
CCCCCCOC(=O)/N=C(/C1=CC=C(C=C1)N)\N
InChI
InChI=1S/C14H21N3O2/c1-2-3-4-5-10-19-14(18)17-13(16)11-6-8-12(15)9-7-11/h6-9H,2-5,10,15H2,1H3,(H2,16,17,18)
InChIKey
QNEVYUOYQNDIEJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
2
Molar refractivity
77.07
TPSA
90.7

LogP / Solubility

WLOGP
2.69
MLOGP
2.38
XLogP3
3.5
Consensus LogP
2.86
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.66
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

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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