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CAS 4216-91-5 methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate:dihydrochloride molecular structure lightbox
CAS RN: 4216-91-5

methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate:dihydrochloride

  • Product code: SSC-150493
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 4216-91-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Shenzhen Inquiry

4216-91-5 / methyl (2S)-2-amino-3-(1-methylimidazol-4-yl)propanoate;dihydrochloride

Standard CAS: 4216-91-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4216-91-5
Multi CAS
Yes
Molecular Formula
C8H15CL2N3O2
Molecular Weight
256.130000
Exact Mass
255.054132
InChI
InChI=1S/C8H13N3O2.2ClH/c1-11-4-6(10-5-11)3-7(9)8(12)13-2;;/h4-5,7H,3,9H2,1-2H3;2*1H/t7-;;/m0../s1
InChIKey
UTSKMJBFWZOTOD-KLXURFKVSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
61.4
TPSA
70.14

LogP / Solubility

WLOGP
0.31
MLOGP
0.28
XLogP3
0.31
Consensus LogP
0.3
Log S (ESOL)
-1.67
Class (ESOL)
Soluble
Log S (Ali)
-1.88
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.06

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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