CAS RN: 186183-64-2
Cyclopropanecarboxaldehyde, 2-phenyl-, (1S,2R)- (9CI)
- Product code: SSC-086278
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 | Beijing | Inquiry |
186183-64-2 / trans-(1S,2R)-2-phenylcyclopropane-1-carbaldehyde
Basic Information
CAS
186183-64-2
Multi CAS
No
Molecular Formula
C10H10O
Molecular Weight
146.190000
Exact Mass
146.073165
SMILES
C1[C@@H]([C@@H]1C2=CC=CC=C2)C=O
InChI
InChI=1S/C10H10O/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,7,9-10H,6H2/t9-,10+/m1/s1
InChIKey
TYJRXMZXDBSURR-ZJUUUORDSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
43.35
TPSA
17.07
LogP / Solubility
WLOGP
1.99
MLOGP
1.74
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.5
Class (SILICOS-IT)
Moderately 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)
-2.2
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
2.5
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