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CAS 145080-95-1 Diethyl (S)-(-)-2-Isocyanatoglutarate molecular structure lightbox
CAS RN: 145080-95-1

Diethyl (S)-(-)-2-Isocyanatoglutarate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260317 250mg Out of stock 8-10 business days Inquiry
  • Product code: ICTI0468
  • Purity/Analytical Methods: >97.0%(GC)
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145080-95-1 / diethyl (2S)-2-isocyanatopentanedioate

Standard CAS: 145080-95-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
145080-95-1
Multi CAS
No
Molecular Formula
C10H15NO5
Molecular Weight
229.230000
Exact Mass
229.095023
SMILES
CCOC(=O)CC[C@@H](C(=O)OCC)N=C=O
InChI
InChI=1S/C10H15NO5/c1-3-15-9(13)6-5-8(11-7-12)10(14)16-4-2/h8H,3-6H2,1-2H3/t8-/m0/s1
InChIKey
TZTLQVZEVNEAQD-QMMMGPOBSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Fraction Csp3
0.7
Rotatable bonds
7
H-bond acceptors
6
Molar refractivity
54.41
TPSA
82.03

LogP / Solubility

WLOGP
0.6
MLOGP
0.53
XLogP3
2
Consensus LogP
1.04
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.87
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.49
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation] 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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