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CAS 1001180-45-5 1-Piperazinecarboxylic acid, 4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-, 1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 1001180-45-5

1-Piperazinecarboxylic acid, 4-[(5R,7R)-6,7-dihydro-7-hydroxy-5-methyl-5H-cyclopentapyrimidin-4-yl]-, 1,1-dimethylethyl ester

  • Product code: SSC-000472
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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: ≥95%
  • 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 1001180-45-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

1001180-45-5 / tert-butyl 4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

1001180-45-5 | tert-butyl 4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate | tert-butyl 4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate

Standard CAS: 1001180-45-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1001180-45-5
Multi CAS
Yes
Molecular Formula
C17H26N4O3
Molecular Weight
334.400000
Exact Mass
334.200491
SMILES
C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)OC(C)(C)C)O
InChI
InChI=1S/C17H26N4O3/c1-11-9-12(22)14-13(11)15(19-10-18-14)20-5-7-21(8-6-20)16(23)24-17(2,3)4/h10-12,22H,5-9H2,1-4H3/t11-,12-/m1/s1
InChIKey
FJZNFQTYLHVIML-VXGBXAGGSA-N
Synonyms
1001180-45-5 tert-butyl 4-((5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate tert-butyl 4-[(5R,7R)-7-hydroxy-5-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl]piperazine-1-carboxylate SCHEMBL190926 SCHEMBL29391120

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.04
TPSA
78.79

LogP / Solubility

WLOGP
2.07
MLOGP
1.84
XLogP3
1.2
Consensus LogP
1.7
Log S (ESOL)
-3.34
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.8
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.68
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.29

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5

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