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CAS 27019-47-2 β-Alanine Benzyl Ester p-Toluenesulfonate molecular structure lightbox
CAS RN: 27019-47-2

β-Alanine Benzyl Ester p-Toluenesulfonate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250522 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-125591
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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: 100g
  • 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 27019-47-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
100g ＞97% 0 Out of Stock Shenzhen Inquiry

27019-47-2 / benzyl 3-aminopropanoate;4-methylbenzenesulfonic acid

Standard CAS: 27019-47-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
27019-47-2
Multi CAS
No
Molecular Formula
C17H21NO5S
Molecular Weight
351.400000
Exact Mass
351.114044
SMILES
CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC=C(C=C1)COC(=O)CCN
InChI
InChI=1S/C10H13NO2.C7H8O3S/c11-7-6-10(12)13-8-9-4-2-1-3-5-9;1-6-2-4-7(5-3-6)11(8,9)10/h1-5H,6-8,11H2;2-5H,1H3,(H,8,9,10)
InChIKey
FRHWYVGCFUQMJR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
12
Fraction Csp3
0.24
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
2
Molar refractivity
90.9
TPSA
106.69

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.32
Consensus LogP
2.23
Log S (ESOL)
-3.52
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.12
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.47
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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