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CAS 1101906-42-6 4,4-Dimethyl-2-(1,10-phenanthrolin-2-yl)-4,5-dihydrooxazole molecular structure lightbox
CAS RN: 1101906-42-6

4,4-Dimethyl-2-(1,10-phenanthrolin-2-yl)-4,5-dihydrooxazole

  • Product code: SSC-011390
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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 1101906-42-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1101906-42-6 / 4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-5H-1,3-oxazole

4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-4,5-dihydrooxazole | MFCD30609445 | 2-(4,5-dihydro-4,4-dimethyloxazol-2-yl)-1,10-phenanthroline

Standard CAS: 1101906-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1101906-42-6
Multi CAS
No
Molecular Formula
C17H15N3O
Molecular Weight
277.320000
Exact Mass
277.121512
SMILES
CC1(COC(=N1)C2=NC3=C(C=CC4=C3N=CC=C4)C=C2)C
InChI
InChI=1S/C17H15N3O/c1-17(2)10-21-16(20-17)13-8-7-12-6-5-11-4-3-9-18-14(11)15(12)19-13/h3-9H,10H2,1-2H3
InChIKey
HLTAMVODSLPKSD-UHFFFAOYSA-N
Synonyms
4,4-dimethyl-2-(1,10-phenanthrolin-2-yl)-4,5-dihydrooxazole MFCD30609445 2-(4,5-dihydro-4,4-dimethyloxazol-2-yl)-1,10-phenanthroline SCHEMBL21275663 SCHEMBL31006758

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
14
Fraction Csp3
0.24
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
83.61
TPSA
47.37

LogP / Solubility

WLOGP
3.34
MLOGP
2.95
XLogP3
2.9
Consensus LogP
3.06
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.35
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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