![CAS 1042-81-5 Benzo[6,7]furo[3′,4′:5,6]cyclohepta[1,2-b]quinoline, 5-ethyl-6,7-dihydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1042-81-5.gif)
CAS RN: 1042-81-5
Benzo[6,7]furo[3′,4′:5,6]cyclohepta[1,2-b]quinoline, 5-ethyl-6,7-dihydro-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20251105 | 1g / 5g / 25g | Confirm by inquiry | Shanghai, Shandong | 5-7 business days | Inquiry |
- Product code: starshine_CAS1042-81-5
- Purity/Analytical Methods: >99.0%
1042-81-5 / 15-ethyl-16-oxa-3-azapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(21),2,4,6,8,10,14,17,19-nonaene
2-Ethyl-3,4-dihydrobenzofuro[3',4':5,6,7]cyclohepta[1,2-b]quinoline | 15-ethyl-16-oxa-3-azapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(21),2,4,6,8,10,14,17,19-nonaene | AS-75806
Basic Information
CAS
1042-81-5
Multi CAS
Yes
Molecular Formula
C21H17NO
Molecular Weight
299.400000
Exact Mass
299.131014
SMILES
CCC1=C2CCC3=CC4=CC=CC=C4N=C3C5=C2C(=CC=C5)O1
InChI
InChI=1S/C21H17NO/c1-2-18-15-11-10-14-12-13-6-3-4-8-17(13)22-21(14)16-7-5-9-19(23-18)20(15)16/h3-9,12H,2,10-11H2,1H3
InChIKey
QADMRSWWEVCLNP-UHFFFAOYSA-N
Synonyms
2-Ethyl-3,4-dihydrobenzofuro[3',4':5,6,7]cyclohepta[1,2-b]quinoline
15-ethyl-16-oxa-3-azapentacyclo[12.6.1.02,11.04,9.017,21]henicosa-1(21),2,4,6,8,10,14,17,19-nonaene
AS-75806
G77634
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
19
Fraction Csp3
0.19
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
93.74
TPSA
26.03
LogP / Solubility
WLOGP
5.31
MLOGP
4.68
XLogP3
5.4
Consensus LogP
5.13
Log S (ESOL)
-5.59
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.13
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5
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![CAS 1044-89-9 (8R,9S,10R,13S,14S)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,2-[1,3]dioxolan]-3(2H)-one(WXG00896) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1044-89-9.gif)