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CAS 139021-45-7 2-AMINO-1-(3-NITROPHENYL)ETHANOL HYDROCHLORIDE molecular structure lightbox
CAS RN: 139021-45-7

2-AMINO-1-(3-NITROPHENYL)ETHANOL HYDROCHLORIDE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-049160
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 139021-45-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Shenzhen Inquiry

139021-45-7 / 2-amino-1-(3-nitrophenyl)ethanol;hydrochloride

Standard CAS: 139021-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
139021-45-7
Multi CAS
No
Molecular Formula
C8H11ClN2O3
Molecular Weight
218.640000
Exact Mass
218.045820
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C(CN)O.Cl
InChI
InChI=1S/C8H10N2O3.ClH/c9-5-8(11)6-2-1-3-7(4-6)10(12)13;/h1-4,8,11H,5,9H2;1H
InChIKey
YRVUCJSIMXVTIF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
2
Molar refractivity
54.36
TPSA
89.39

LogP / Solubility

WLOGP
1.01
MLOGP
0.89
XLogP3
1.01
Consensus LogP
0.97
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.34

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

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