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CAS 158706-46-8 (2R,5S)-BOC-5-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 158706-46-8

(2R,5S)-BOC-5-PHENYL-PYRROLIDINE-2-CARBOXYLIC ACID

  • Product code: SSC-066951
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >98%
  • Inventory rows with stock: 8
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 158706-46-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g -- 1 In Stock Shanghai Inquiry
0.05g >98% 1 In Stock Hong Kong Inquiry
0.1g -- 1 In Stock Beijing Inquiry
0.1g >98% 1 In Stock Beijing Inquiry
0.25g -- 1 In Stock Beijing Inquiry
0.25g >98% 1 In Stock Hong Kong Inquiry
1g -- 1 In Stock Shenzhen Inquiry
1g >98% 1 In Stock Hong Kong Inquiry

158706-46-8 / (2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

Standard CAS: 158706-46-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
158706-46-8
Multi CAS
No
Molecular Formula
C16H21NO4
Molecular Weight
291.340000
Exact Mass
291.147058
SMILES
CC(C)(C)OC(=O)N1[C@@H](CC[C@@H]1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t12-,13+/m0/s1
InChIKey
ADTXMICUZGOWDF-QWHCGFSZSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.91
TPSA
66.84

LogP / Solubility

WLOGP
3.21
MLOGP
2.84
XLogP3
2.8
Consensus LogP
2.95
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.27
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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