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CAS 102831-44-7 DIETHYL (BOC-AMINO)MALONATE molecular structure lightbox
CAS RN: 102831-44-7

DIETHYL (BOC-AMINO)MALONATE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251205 250mg / 1g / 5g / 25g / 100g Confirm by inquiry Shandong 8-10 business days Inquiry
  • Product code: SSC-004177
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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, 1g, 10g, 25g, 100g
  • Available purity: ≥97%
  • Inventory rows with stock: 2
  • 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 102831-44-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 3 In Stock Shanghai Inquiry
1g ≥97% 2 In Stock Beijing Inquiry
10g ≥97% 0 Out of Stock Beijing Inquiry
25g ≥97% 0 Out of Stock Beijing Inquiry
100g ≥97% 0 Out of Stock Beijing Inquiry

102831-44-7 / diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

Diethyl (Boc-amino)malonate | Diethyl 2-((tert-butoxycarbonyl)amino)malonate | 7V4Q8E9WWJ

Standard CAS: 102831-44-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
102831-44-7
Multi CAS
Yes
Molecular Formula
C12H21NO6
Molecular Weight
275.300000
Exact Mass
275.136887
SMILES
CCOC(=O)C(C(=O)OCC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C12H21NO6/c1-6-17-9(14)8(10(15)18-7-2)13-11(16)19-12(3,4)5/h8H,6-7H2,1-5H3,(H,13,16)
InChIKey
ULRLHEXGRUWQLQ-UHFFFAOYSA-N
Synonyms
Diethyl (Boc-amino)malonate Diethyl 2-((tert-butoxycarbonyl)amino)malonate 7V4Q8E9WWJ UNII-7V4Q8E9WWJ NSC 669676

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.75
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
1
Molar refractivity
66.42
TPSA
90.93

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.7
Consensus LogP
1.2
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

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

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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