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
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Hong Kong | Inquiry |
112892-88-3 / bicyclo[4.2.0]octa-1(6),2,4-triene-3-carbaldehyde
bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde | 4-carboxaldehydebenzocyclobutene | MFCD09842341
Basic Information
CAS
112892-88-3
Multi CAS
Yes
Molecular Formula
C9H8O
Molecular Weight
132.160000
Exact Mass
132.057515
SMILES
C1CC2=C1C=CC(=C2)C=O
InChI
InChI=1S/C9H8O/c10-6-7-1-2-8-3-4-9(8)5-7/h1-2,5-6H,3-4H2
InChIKey
OIVKWICRTVJWFO-UHFFFAOYSA-N
Synonyms
bicyclo[4.2.0]octa-1,3,5-triene-3-carbaldehyde
4-carboxaldehydebenzocyclobutene
MFCD09842341
Bicyclo[4.2.0]octa-1,3,5-triene-3-carboxaldehyde
BICYCLO[4.2.0]OCTA-1(6),2,4-TRIENE-3-CARBALDEHYDE
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
39.24
TPSA
17.07
LogP / Solubility
WLOGP
1.6
MLOGP
1.4
XLogP3
0.9
Consensus LogP
1.3
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
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)
-2.39
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
Customers Also Viewed
-
![CAS 112897-99-1 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine molecular structure](data:image/svg+xml,%3Csvg%20xmlns='http://www.w3.org/2000/svg'%20viewBox='0%200%200%200'%3E%3C/svg%3E)
5′-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine
- CAS RN: 112897-99-1
- Product Code: starshine_CAS112897-99-1
- Purity/Analytical method: >99.0%
-
-
2′- AND 3′-O-(4-BENZOYLBENZOYL)-ADENOSINE 5′-TRIPHOSPHATE TRIETHYLAMMONIUM SALT
- CAS RN: 112898-15-4
- Product Code: SSC-013153
-
-
(S)-BOC-5,5-DIMETHYL-1,3-THIAZOLIDINE-4-CARBOXYLIC ACID
- CAS RN: 112898-19-8
- Product Code: SSC-013155
-
BOC-BETA,BETA-DIMETHYL-L-CYS(ME)-OH DCHA
- CAS RN: 112898-23-4
- Product Code: starshine_CAS112898-23-4
- Purity/Analytical method: >99.0%
![CAS 112897-99-1 5′-O-[Bis(4-methoxyphenyl)phenylmethyl]cytidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/112897-99-1.gif)
