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CAS 1161602-22-7 1-(phenoxycarbonyl)pyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 1161602-22-7

1-(phenoxycarbonyl)pyrrolidine-2-carboxylic acid

  • Product code: SSC-016286
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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: ＞97%
  • 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 1161602-22-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1161602-22-7 / 1-phenoxycarbonylpyrrolidine-2-carboxylic acid

1-(Phenoxycarbonyl)pyrrolidine-2-carboxylic acid | DTXSID00340478 | RefChem:226910

Standard CAS: 1161602-22-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1161602-22-7
Multi CAS
Yes
Molecular Formula
C12H13NO4
Molecular Weight
235.240000
Exact Mass
235.084458
SMILES
C1CC(N(C1)C(=O)OC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H13NO4/c14-11(15)10-7-4-8-13(10)12(16)17-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2,(H,14,15)
InChIKey
OUPMLYISWFZSNV-UHFFFAOYSA-N
Synonyms
1-(Phenoxycarbonyl)pyrrolidine-2-carboxylic acid DTXSID00340478 RefChem:226910 DTXCID20291559 1-phenoxycarbonylpyrrolidine-2-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.83
TPSA
66.84

LogP / Solubility

WLOGP
1.73
MLOGP
1.53
XLogP3
1.4
Consensus LogP
1.55
Log S (ESOL)
-2.52
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.87
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)
-2.92

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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