CAS RN: 1154340-59-6
Benzaldehyde, 2-(cyclopropylmethoxy)-3-methoxy-
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20251102 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1154340-59-6
- Purity/Analytical Methods: >99.0%
1154340-59-6 / 2-(cyclopropylmethoxy)-3-methoxybenzaldehyde
2-(Cyclopropylmethoxy)-3-methoxybenzaldehyde | 2-(cyclopropylmethoxy)-3-methoxy-Benzaldehyde | Benzaldehyde, 2-(cyclopropylmethoxy)-3-methoxy-
Basic Information
CAS
1154340-59-6
Multi CAS
No
Molecular Formula
C12H14O3
Molecular Weight
206.240000
Exact Mass
206.094294
SMILES
COC1=CC=CC(=C1OCC2CC2)C=O
InChI
InChI=1S/C12H14O3/c1-14-11-4-2-3-10(7-13)12(11)15-8-9-5-6-9/h2-4,7,9H,5-6,8H2,1H3
InChIKey
VFWBDIPOMLBVTE-UHFFFAOYSA-N
Synonyms
2-(Cyclopropylmethoxy)-3-methoxybenzaldehyde
2-(cyclopropylmethoxy)-3-methoxy-Benzaldehyde
Benzaldehyde, 2-(cyclopropylmethoxy)-3-methoxy-
MFCD12138841
SCHEMBL636252
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
56.6
TPSA
35.53
LogP / Solubility
WLOGP
2.3
MLOGP
2.02
XLogP3
2.1
Consensus LogP
2.14
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly 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)
-2.35
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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