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CAS 1137-73-1 N-PHENYLIMINODIACETIC ACID molecular structure lightbox
CAS RN: 1137-73-1

N-PHENYLIMINODIACETIC ACID

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260317 1g / 10g / 100g / 250g Confirm by inquiry Shanghai, Shandong 15 business days Inquiry
  • Product code: starshine_CAS1137-73-1
  • Purity/Analytical Methods: >99.0%
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1137-73-1 / 2-[N-(carboxymethyl)anilino]acetic acid

N-Phenyliminodiacetic acid | N-Phenyliminodiacetic acid (anhydride) | DTXSID60150530

Standard CAS: 1137-73-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1137-73-1
Multi CAS
No
Molecular Formula
C10H11NO4
Molecular Weight
209.200000
Exact Mass
209.068808
SMILES
C1=CC=C(C=C1)N(CC(=O)O)CC(=O)O
InChI
InChI=1S/C10H11NO4/c12-9(13)6-11(7-10(14)15)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,12,13)(H,14,15)
InChIKey
GQBWTAGIANQVGB-UHFFFAOYSA-N
Synonyms
N-Phenyliminodiacetic acid N-Phenyliminodiacetic acid (anhydride) DTXSID60150530 PIDAA RefChem:830996

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
2
Molar refractivity
53.93
TPSA
77.84

LogP / Solubility

WLOGP
0.66
MLOGP
0.58
XLogP3
1.2
Consensus LogP
0.81
Log S (ESOL)
-1.52
Class (ESOL)
Soluble
Log S (Ali)
-1.75
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.17
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.53

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (14.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H319 (85.7%): 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] H412 (28.6%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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