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CAS 90104-21-5 (S)-1-(tert-Butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid molecular structure lightbox
CAS RN: 90104-21-5

(S)-1-(tert-Butoxycarbonyl)-2,3-dihydro-1H-pyrrole-2-carboxylic acid

  • Product code: SSC-202539
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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: 1g
  • 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 90104-21-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

90104-21-5 / (2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydropyrrole-2-carboxylic acid

Standard CAS: 90104-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
90104-21-5
Multi CAS
Yes
Molecular Formula
C10H15NO4
Molecular Weight
213.230000
Exact Mass
213.100108
InChI
InChI=1S/C10H15NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h4,6-7H,5H2,1-3H3,(H,12,13)/t7-/m0/s1
InChIKey
BGAMGLYMXSMZPL-ZETCQYMHSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Fraction Csp3
0.6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.25
TPSA
66.84

LogP / Solubility

WLOGP
1.59
MLOGP
1.4
XLogP3
1.2
Consensus LogP
1.4
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.49
Class (SILICOS-IT)
Moderately 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)
-2.89

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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