CAS RN: 114717-14-5
3-Imidazolyl-L-alanine
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.20260114 | 200mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS114717-14-5
- Purity/Analytical Methods: >99.0%
114717-14-5 / (2S)-2-amino-3-imidazol-1-ylpropanoic acid
2-amino-3-(1H-imidazol-2-yl)propanoic acid | DTXSID20306415 | RefChem:255322
Basic Information
CAS
114717-14-5
Multi CAS
Yes
Molecular Formula
C6H9N3O2
Molecular Weight
155.150000
Exact Mass
155.069477
SMILES
C1=CN(C=N1)C[C@@H](C(=O)O)N
InChI
InChI=1S/C6H9N3O2/c7-5(6(10)11)3-9-2-1-8-4-9/h1-2,4-5H,3,7H2,(H,10,11)/t5-/m0/s1
InChIKey
FWBXNMSLCRNZOV-YFKPBYRVSA-N
Synonyms
2-amino-3-(1H-imidazol-2-yl)propanoic acid
DTXSID20306415
RefChem:255322
DTXCID10257543
2-amino-3-(1H-imidazol-2-yl)propanoate
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
37.84
TPSA
81.14
LogP / Solubility
WLOGP
-0.71
MLOGP
-0.63
XLogP3
-3.6
Consensus LogP
-1.65
Log S (ESOL)
-0.5
Class (ESOL)
Very soluble
Log S (Ali)
-0.32
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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