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CAS 119-62-0 2-Amino-1-(4-nitrophenyl)-1,3-propanediol molecular structure lightbox
CAS RN: 119-62-0

2-Amino-1-(4-nitrophenyl)-1,3-propanediol

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250321 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS119-62-0
  • Purity/Analytical Methods: >99.0%
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119-62-0 / 2-amino-1-(4-nitrophenyl)propane-1,3-diol

2-Amino-1-(4-nitrophenyl)-1,3-propanediol | 1,3-Propanediol, 2-amino-1-(4-nitrophenyl)- | 8FB0B566G6

Standard CAS: 119-62-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119-62-0
Multi CAS
No
Molecular Formula
C9H12N2O4
Molecular Weight
212.200000
Exact Mass
212.079707
SMILES
C1=CC(=CC=C1C(C(CO)N)O)[N+](=O)[O-]
InChI
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2
InChIKey
OCYJXSUPZMNXEN-UHFFFAOYSA-N
Synonyms
2-Amino-1-(4-nitrophenyl)-1,3-propanediol 1,3-Propanediol, 2-amino-1-(4-nitrophenyl)- 8FB0B566G6 NSC-163951 1-(4'-Nitrophenyl)-2-aminopropane-1,3-diol

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
3
Molar refractivity
53.12
TPSA
109.62

LogP / Solubility

WLOGP
-0.05
MLOGP
-0.04
XLogP3
-0.7
Consensus LogP
-0.26
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.48
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)
-4.05

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
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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