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CAS 29739-88-6 N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride [Optical Resolving Reagent for Alcohols] molecular structure lightbox
CAS RN: 29739-88-6

N-(p-Toluenesulfonyl)-L-phenylalanyl Chloride [Optical Resolving Reagent for Alcohols]

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251112 200mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-132891
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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 29739-88-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

29739-88-6 / 2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoyl chloride

Standard CAS: 29739-88-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
29739-88-6
Multi CAS
Yes
Molecular Formula
C16H16CLNO3S
Molecular Weight
337.800000
Exact Mass
337.053942
InChI
InChI=1S/C16H16ClNO3S/c1-12-7-9-14(10-8-12)22(20,21)18-15(16(17)19)11-13-5-3-2-4-6-13/h2-10,15,18H,11H2,1H3
InChIKey
KISOIDIHUAPEON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.29
TPSA
63.24

LogP / Solubility

WLOGP
2.65
MLOGP
2.35
XLogP3
3.8
Consensus LogP
2.93
Log S (ESOL)
-3.61
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.78
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3

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