CAS RN: 1241680-71-6
α-Me-Phe(2-NO2)-OH·H2O
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.20260407 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1241680-71-6
- Purity/Analytical Methods: >99.0%
1241680-71-6 / (2S)-2-amino-2-methyl-3-(2-nitrophenyl)propanoic acid
Basic Information
CAS
1241680-71-6
Multi CAS
No
Molecular Formula
C10H12N2O4
Molecular Weight
224.210000
Exact Mass
224.079707
SMILES
C[C@](CC1=CC=CC=C1[N+](=O)[O-])(C(=O)O)N
InChI
InChI=1S/C10H12N2O4/c1-10(11,9(13)14)6-7-4-2-3-5-8(7)12(15)16/h2-5H,6,11H2,1H3,(H,13,14)/t10-/m0/s1
InChIKey
UBTIYKMYANVKMU-JTQLQIEISA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.03
TPSA
106.46
LogP / Solubility
WLOGP
0.94
MLOGP
0.83
XLogP3
-1.4
Consensus LogP
0.12
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.42
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
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