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 |
19550-57-3 / 6,7-dimethyl-3,4-dihydro-2H-naphthalen-1-one
Basic Information
CAS
19550-57-3
Multi CAS
No
Molecular Formula
C12H14O
Molecular Weight
174.240000
Exact Mass
174.104465
SMILES
CC1=CC2=C(C=C1C)C(=O)CCC2
InChI
InChI=1S/C12H14O/c1-8-6-10-4-3-5-12(13)11(10)7-9(8)2/h6-7H,3-5H2,1-2H3
InChIKey
CVKLXAQUJMXVMC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
1
Molar refractivity
53.18
TPSA
17.07
LogP / Solubility
WLOGP
2.82
MLOGP
2.48
XLogP3
2.8
Consensus LogP
2.7
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.03
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.14
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)
-1.78
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501
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Dihydrojasmone
- CAS RN: 1128-08-1
- Product Code: ICTD1440
- Purity/Analytical method: >98.0%(GC)
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