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CAS 1219380-72-9 1,2-bis(tert-butoxycarbonyl)hexahydropyridazine-3-carboxylic acid molecular structure lightbox
CAS RN: 1219380-72-9

1,2-bis(tert-butoxycarbonyl)hexahydropyridazine-3-carboxylic acid

  • Product code: SSC-024770
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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: 0.25g
  • 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 1219380-72-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞97% 0 Out of Stock Beijing Inquiry

1219380-72-9 / 1,2-bis[(2-methylpropan-2-yl)oxycarbonyl]diazinane-3-carboxylic acid

Standard CAS: 1219380-72-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219380-72-9
Multi CAS
No
Molecular Formula
C15H26N2O6
Molecular Weight
330.380000
Exact Mass
330.179087
SMILES
CC(C)(C)OC(=O)N1CCCC(N1C(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1S/C15H26N2O6/c1-14(2,3)22-12(20)16-9-7-8-10(11(18)19)17(16)13(21)23-15(4,5)6/h10H,7-9H2,1-6H3,(H,18,19)
InChIKey
MLXHSDCSBUGOLZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
5
H-bond donors
1
Molar refractivity
81.67
TPSA
96.38

LogP / Solubility

WLOGP
2.62
MLOGP
2.32
XLogP3
2.3
Consensus LogP
2.41
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.1
Class (SILICOS-IT)
Slightly 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)
-2.87

Drug-likeness / Medicinal Chemistry

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

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