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CAS 16488-43-0 γ-Nitrobutyric acid molecular structure lightbox
CAS RN: 16488-43-0

γ-Nitrobutyric acid

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Batchno.20251002 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS16488-43-0
  • Purity/Analytical Methods: >99.0%
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16488-43-0 / 4-nitrobutanoic acid

Standard CAS: 16488-43-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
16488-43-0
Multi CAS
No
Molecular Formula
C4H7NO4
Molecular Weight
133.100000
Exact Mass
133.037508
SMILES
C(CC(=O)O)C[N+](=O)[O-]
InChI
InChI=1S/C4H7NO4/c6-4(7)2-1-3-5(8)9/h1-3H2,(H,6,7)
InChIKey
SUFKNMKUIYHURJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.75
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
28.73
TPSA
80.44

LogP / Solubility

WLOGP
0.13
MLOGP
0.1
XLogP3
-0.1
Consensus LogP
0.04
Log S (ESOL)
-0.48
Class (ESOL)
Very soluble
Log S (Ali)
-0.74
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.11
Class (SILICOS-IT)
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)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Corrosive Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P319, P321, P330, P363, P403+P233, P405, and P501

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