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CAS 136027-16-2 N-Benzyloxycarbonyl-taurine sodium salt molecular structure lightbox
CAS RN: 136027-16-2

N-Benzyloxycarbonyl-taurine sodium salt

  • Product code: SSC-044642
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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 136027-16-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

136027-16-2 / sodium 2-(phenylmethoxycarbonylamino)ethanesulfonate

Standard CAS: 136027-16-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
136027-16-2
Multi CAS
No
Molecular Formula
C10H12NNaO5S
Molecular Weight
281.260000
Exact Mass
281.033388
SMILES
C1=CC=C(C=C1)COC(=O)NCCS(=O)(=O)[O-].[Na+]
InChI
InChI=1S/C10H13NO5S.Na/c12-10(11-6-7-17(13,14)15)16-8-9-4-2-1-3-5-9;/h1-5H,6-8H2,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKey
CHYFYIAMUALNIN-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.19
TPSA
95.53

LogP / Solubility

WLOGP
-2.54
MLOGP
-2.22
XLogP3
-2.54
Consensus LogP
-2.43
Log S (ESOL)
0.1
Class (ESOL)
Highly soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.02
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.24

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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