CAS RN: 1104874-94-3
1-(Methylnitrosoamino)-2-propanol
Product Availability
Choose a grade to view its available package options.
6 package records5 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250313 | 100mg | In stock | Inquiry | |
| Batchno.20251031 | 25mg | In stock | Inquiry | |
| Batchno.20250821 | 2mg | In stock | Inquiry | |
| Batchno.20250824 | 50mg | In stock | Inquiry | |
| Batchno.20251229 | 5mg | In stock | Inquiry | |
| Batchno.20250203 | 5mg / 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1104874-94-3
- Purity/Analytical Methods: >99.0%
1104874-94-3 / methyl (2S)-2-(hexanoylamino)-3-(4-hydroxyphenyl)propanoate
Defensamide | methyl caprooyl tyrosinate | N-Hexanoyltyrosine methyl ester
Basic Information
CAS
1104874-94-3
Multi CAS
Yes
Molecular Formula
C16H23NO4
Molecular Weight
293.360000
Exact Mass
293.162708
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)OC
InChI
InChI=1S/C16H23NO4/c1-3-4-5-6-15(19)17-14(16(20)21-2)11-12-7-9-13(18)10-8-12/h7-10,14,18H,3-6,11H2,1-2H3,(H,17,19)/t14-/m0/s1
InChIKey
GBTVWZMJUZJPBU-AWEZNQCLSA-N
Synonyms
Defensamide
methyl caprooyl tyrosinate
N-Hexanoyltyrosine methyl ester
UNII-8GJP2KSJ0T
8GJP2KSJ0T
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
79.9
TPSA
75.63
LogP / Solubility
WLOGP
2.17
MLOGP
1.92
XLogP3
2.2
Consensus LogP
2.1
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.97
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
3
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