CAS RN: 1204005-97-9
Methyl 8-(3-aMinophenylaMino)-8-oxooctanoate
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.20250426 | 5mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1204005-97-9
- Purity/Analytical Methods: >99.0%
1204005-97-9 / methyl 8-(3-aminoanilino)-8-oxooctanoate
Methyl 8-(3-aminophenylamino)-8-oxooctanoate | methyl 8-(3-aminoanilino)-8-oxooctanoate | MFCD26940325
Basic Information
CAS
1204005-97-9
Multi CAS
No
Molecular Formula
C15H22N2O3
Molecular Weight
278.350000
Exact Mass
278.163043
SMILES
COC(=O)CCCCCCC(=O)NC1=CC=CC(=C1)N
InChI
InChI=1S/C15H22N2O3/c1-20-15(19)10-5-3-2-4-9-14(18)17-13-8-6-7-12(16)11-13/h6-8,11H,2-5,9-10,16H2,1H3,(H,17,18)
InChIKey
GLTYVYZZMKMYLU-UHFFFAOYSA-N
Synonyms
Methyl 8-(3-aminophenylamino)-8-oxooctanoate
methyl 8-(3-aminoanilino)-8-oxooctanoate
MFCD26940325
AKOS025403339
MS-21880
Computed Properties
Structural Parameters
Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.47
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.2
TPSA
81.42
LogP / Solubility
WLOGP
2.72
MLOGP
2.4
XLogP3
2
Consensus LogP
2.37
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.69
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.49
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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