Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
16832-24-9 / (2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoic acid
Basic Information
CAS
16832-24-9
Multi CAS
No
Molecular Formula
C13H15N3O2
Molecular Weight
245.280000
Exact Mass
245.116427
SMILES
C1=CC=C(C=C1)CN2C=C(N=C2)C[C@@H](C(=O)O)N
InChI
InChI=1S/C13H15N3O2/c14-12(13(17)18)6-11-8-16(9-15-11)7-10-4-2-1-3-5-10/h1-5,8-9,12H,6-7,14H2,(H,17,18)/t12-/m0/s1
InChIKey
NMXSWQMJOZUQKY-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
11
Fraction Csp3
0.23
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
67.09
TPSA
81.14
LogP / Solubility
WLOGP
0.89
MLOGP
0.78
XLogP3
-1.7
Consensus LogP
-0.01
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.21
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
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)
-3.59
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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kauran-16,17-diol
- CAS RN: 16836-31-0
- Product Code: starshine_CAS16836-31-0
- Purity/Analytical method: >99.0%
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