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CAS 1113041-80-7 (S)-1-(2-nitrophenyl)ethanaMine (Hydrochloride) molecular structure lightbox
CAS RN: 1113041-80-7

(S)-1-(2-nitrophenyl)ethanaMine (Hydrochloride)

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250816 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: SSC-012122
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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: 0.25g
  • Available purity: ≥97%
  • 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 1113041-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥97% 0 Out of Stock Beijing Inquiry

1113041-80-7 / (1S)-1-(2-nitrophenyl)ethanamine;hydrochloride

(1S)-1-(2-Nitrophenyl)ethan-1-amine hydrochloride | RefChem:393680 | 975-590-4

Standard CAS: 1113041-80-7 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1113041-80-7
Multi CAS
Yes
Molecular Formula
C8H11ClN2O2
Molecular Weight
202.640000
Exact Mass
202.050905
SMILES
C[C@@H](C1=CC=CC=C1[N+](=O)[O-])N.Cl
InChI
InChI=1S/C8H10N2O2.ClH/c1-6(9)7-4-2-3-5-8(7)10(11)12;/h2-6H,9H2,1H3;1H/t6-;/m0./s1
InChIKey
HFXVLGOYQIKRTO-RGMNGODLSA-N
Synonyms
(1S)-1-(2-Nitrophenyl)ethan-1-amine hydrochloride RefChem:393680 975-590-4 (S)-1-(2-Nitrophenyl)ethanamine hydrochloride MFCD18206942

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
52.95
TPSA
69.16

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.69
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
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)
-2.51

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] 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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