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CAS 1791-13-5 Di-tert-butyl L-Aspartate Hydrochloride molecular structure lightbox
CAS RN: 1791-13-5

Di-tert-butyl L-Aspartate Hydrochloride

Product Availability

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6 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251211 100g Out of stock Inquiry
Batchno.20250124 10g Out of stock Inquiry
Batchno.20260122 1g In stock Inquiry
Batchno.20260616 25g In stock Inquiry
Batchno.20260123 5g In stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250902 1g / 5g / 25g / 100g / 500g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-079800
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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: 5g, 10g, 25g
  • Available purity: >95%
  • Inventory rows with stock: 1
  • 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 1791-13-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >95% 1 In Stock Shenzhen Inquiry
10g >95% 0 Out of Stock Shenzhen Inquiry
25g >95% 0 Out of Stock Beijing Inquiry

1791-13-5 / ditert-butyl (2S)-2-aminobutanedioate;hydrochloride

Standard CAS: 1791-13-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1791-13-5
Multi CAS
No
Molecular Formula
C12H24ClNO4
Molecular Weight
281.770000
Exact Mass
281.139386
SMILES
CC(C)(C)OC(=O)C[C@@H](C(=O)OC(C)(C)C)N.Cl
InChI
InChI=1S/C12H23NO4.ClH/c1-11(2,3)16-9(14)7-8(13)10(15)17-12(4,5)6;/h8H,7,13H2,1-6H3;1H/t8-;/m0./s1
InChIKey
GVLZIMQSYQDAHB-QRPNPIFTSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
71.53
TPSA
78.62

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.81
Consensus LogP
1.74
Log S (ESOL)
-2.53
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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