CAS RN: 67976-82-3
3-Cyclohexene-1-carboxylic acid, (1S)-, compd. with (αR)-α-methylbenzenemethanamine (1:1), 手性纯99%
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250224 | 25g / 100g | Out of stock | 5-7 business days | Inquiry |
- Product code: LINC887969
67976-82-3 / (1S)-cyclohex-3-ene-1-carboxylic acid;(1R)-1-phenylethanamine
Basic Information
CAS
67976-82-3
Multi CAS
Yes
Molecular Formula
C15H21NO2
Molecular Weight
247.330000
Exact Mass
247.157229
InChI
InChI=1S/C8H11N.C7H10O2/c1-7(9)8-5-3-2-4-6-8;8-7(9)6-4-2-1-3-5-6/h2-7H,9H2,1H3;1-2,6H,3-5H2,(H,8,9)/t7-;6-/m11/s1
InChIKey
HDZYAWOSGIDHOO-SUSPOVHDSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.4
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
73.16
TPSA
63.32
LogP / Solubility
WLOGP
3.13
MLOGP
2.76
XLogP3
3.13
Consensus LogP
3.01
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.85
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly 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
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
2.5
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