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CAS 72212-51-2 Methyl (S)-2-(Boc-amino)-3-(1-methyl-5-imidazolyl)propanoate molecular structure lightbox
CAS RN: 72212-51-2

Methyl (S)-2-(Boc-amino)-3-(1-methyl-5-imidazolyl)propanoate

  • Product code: SSC-181762
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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: 0.1g, 0.25g, 1g, 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 72212-51-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Hong Kong Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry
5g ≥95% 0 Out of Stock Beijing Inquiry

72212-51-2 / methyl (2S)-3-(3-methylimidazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

Standard CAS: 72212-51-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
72212-51-2
Multi CAS
Yes
Molecular Formula
C13H21N3O4
Molecular Weight
283.320000
Exact Mass
283.153206
InChI
InChI=1S/C13H21N3O4/c1-13(2,3)20-12(18)15-10(11(17)19-5)6-9-7-14-8-16(9)4/h7-8,10H,6H2,1-5H3,(H,15,18)/t10-/m0/s1
InChIKey
KEWJAQUOHBEHGW-JTQLQIEISA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
5
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
72.09
TPSA
82.45

LogP / Solubility

WLOGP
1.03
MLOGP
0.92
XLogP3
1
Consensus LogP
0.98
Log S (ESOL)
-2.17
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.63
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.84
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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