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CAS 1000931-72-5 4-TERT-BUTOXYCARBONYLAMINO-CUBANE-1-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1000931-72-5

4-TERT-BUTOXYCARBONYLAMINO-CUBANE-1-CARBOXYLIC ACID

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251225 100mg In stock Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250808 50mg Out of stock Inquiry
  • Product code: SSC-000402
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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: 0.05g, 0.1g, 0.25g, 1g
  • Available purity: >97%
  • Inventory rows with stock: 4
  • 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 1000931-72-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.05g -- 1 In Stock Shanghai Inquiry
0.05g >97% 1 In Stock Shanghai Inquiry
0.1g -- 1 In Stock Shenzhen Inquiry
0.1g >97% 1 In Stock Shanghai Inquiry
0.25g -- 0 Out of Stock Beijing Inquiry
0.25g >97% 0 Out of Stock Shanghai Inquiry
1g -- 0 Out of Stock Shanghai Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

1000931-72-5 / 4-[(2-methylpropan-2-yl)oxycarbonylamino]cubane-1-carboxylic acid

1000931-72-5 | 4-[(tert-Butoxycarbonyl)amino]-1-cubanecarboxylic Acid | 4-((tert-Butoxycarbonyl)amino)-1-cubanecarboxylic Acid

Standard CAS: 1000931-72-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1000931-72-5
Multi CAS
Yes
Molecular Formula
C14H17NO4
Molecular Weight
263.290000
Exact Mass
263.115758
SMILES
CC(C)(C)OC(=O)NC12C3C4C1C5C2C3C45C(=O)O
InChI
InChI=1S/C14H17NO4/c1-12(2,3)19-11(18)15-14-7-4-8(14)6-9(14)5(7)13(4,6)10(16)17/h4-9H,1-3H3,(H,15,18)(H,16,17)
InChIKey
RQTXWKKAUMSKQA-UHFFFAOYSA-N
Synonyms
1000931-72-5 4-[(tert-Butoxycarbonyl)amino]-1-cubanecarboxylic Acid 4-((tert-Butoxycarbonyl)amino)-1-cubanecarboxylic Acid RefChem:509964 818-041-5

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.86
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.11
TPSA
75.63

LogP / Solubility

WLOGP
1.09
MLOGP
0.96
XLogP3
0.6
Consensus LogP
0.88
Log S (ESOL)
-2.02
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
Class (SILICOS-IT)
Moderately 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)
-3.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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