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CAS 152120-54-2 N,N’-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine molecular structure lightbox
CAS RN: 152120-54-2

N,N’-Bis(tert-butoxycarbonyl)-1H-pyrazole-1-carboxamidine

  • Product code: SSC-061892
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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: 1g, 5g, 10g, 25g, 100g, 500g, 1000g
  • Available purity: >98%
  • Inventory rows with stock: 7
  • 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 152120-54-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >98% 5 In Stock Shanghai Inquiry
5g >98% 5 In Stock Shenzhen Inquiry
10g >98% 5 In Stock Beijing Inquiry
25g >98% 5 In Stock Shenzhen Inquiry
100g >98% 5 In Stock Shanghai Inquiry
500g >98% 4 In Stock Beijing Inquiry
1000g >98% 2 In Stock Shenzhen Inquiry

152120-54-2 / tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrazol-1-ylmethylidene]carbamate

Standard CAS: 152120-54-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
152120-54-2
Multi CAS
No
Molecular Formula
C14H22N4O4
Molecular Weight
310.350000
Exact Mass
310.164105
SMILES
CC(C)(C)OC(=O)NC(=NC(=O)OC(C)(C)C)N1C=CC=N1
InChI
InChI=1S/C14H22N4O4/c1-13(2,3)21-11(19)16-10(18-9-7-8-15-18)17-12(20)22-14(4,5)6/h7-9H,1-6H3,(H,16,17,19,20)
InChIKey
QFNFDHNZVTWZED-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
5
Fraction Csp3
0.57
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
1
Molar refractivity
80.66
TPSA
94.81

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
3.1
Consensus LogP
2.63
Log S (ESOL)
-3.54
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.94
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly 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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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 (93.5%): 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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