CAS RN: 166977-93-1
3,4-dihydro-4,4-diMethyl-7-aMino-naphthalen-1(2H)-one
- Product code: SSC-072850
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: 0.25g, 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.
166977-93-1 / 7-amino-4,4-dimethyl-2,3-dihydronaphthalen-1-one
Basic Information
CAS
166977-93-1
Multi CAS
No
Molecular Formula
C12H15NO
Molecular Weight
189.250000
Exact Mass
189.115364
SMILES
CC1(CCC(=O)C2=C1C=CC(=C2)N)C
InChI
InChI=1S/C12H15NO/c1-12(2)6-5-11(14)9-7-8(13)3-4-10(9)12/h3-4,7H,5-6,13H2,1-2H3
InChIKey
ZQBKNKXDKJMXIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.44
TPSA
43.09
LogP / Solubility
WLOGP
2.52
MLOGP
2.22
XLogP3
2.2
Consensus LogP
2.31
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
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)
-2.08
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
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