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CAS 1160248-35-0 5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole-3-carboxylic acid molecular structure lightbox
CAS RN: 1160248-35-0

5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole-3-carboxylic acid

  • Product code: SSC-016096
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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 1160248-35-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry

1160248-35-0 / 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-3-carboxylic acid

5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole-3-carboxylic acid | MFCD12198804 | 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylic acid

Standard CAS: 1160248-35-0 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1160248-35-0
Multi CAS
Yes
Molecular Formula
C11H15N3O4
Molecular Weight
253.250000
Exact Mass
253.106256
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)NN=C2C(=O)O
InChI
InChI=1S/C11H15N3O4/c1-11(2,3)18-10(17)14-4-6-7(5-14)12-13-8(6)9(15)16/h4-5H2,1-3H3,(H,12,13)(H,15,16)
InChIKey
SBFDXYJFMPRVOE-UHFFFAOYSA-N
Synonyms
5-(tert-butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo[3,4-c]pyrazole-3-carboxylic acid MFCD12198804 5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylic acid 5-tert-butoxycarbonyl-4,6-dihydro-1H-pyrrolo[3,4-c]pyrazole-3-carboxylic acid 5-(tert-Butoxycarbonyl)-1,4,5,6-tetrahydropyrrolo-[3,4-c]pyrazole-3-carboxylic acid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
61.03
TPSA
95.52

LogP / Solubility

WLOGP
1.36
MLOGP
1.2
XLogP3
0.4
Consensus LogP
0.99
Log S (ESOL)
-2.41
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.62
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.55
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)
-3.3

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): 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 (100%): 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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