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CAS 1135021-79-2 (2-chloro-5-nitrophenyl)methanamine hydrochloride molecular structure lightbox
CAS RN: 1135021-79-2

(2-chloro-5-nitrophenyl)methanamine hydrochloride

  • Product code: SSC-013617
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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 1135021-79-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1135021-79-2 / (2-chloro-5-nitrophenyl)methanamine;hydrochloride

(2-chloro-5-nitrophenyl)methanamine hydrochloride | MFCD22369947 | 1-(2-CHLORO-5-NITROPHENYL)METHANAMINE HYDROCHLORIDE

Standard CAS: 1135021-79-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1135021-79-2
Multi CAS
No
Molecular Formula
C7H8Cl2N2O2
Molecular Weight
223.050000
Exact Mass
221.996283
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])CN)Cl.Cl
InChI
InChI=1S/C7H7ClN2O2.ClH/c8-7-2-1-6(10(11)12)3-5(7)4-9;/h1-3H,4,9H2;1H
InChIKey
GXCLYHPWCNWNFX-UHFFFAOYSA-N
Synonyms
(2-chloro-5-nitrophenyl)methanamine hydrochloride MFCD22369947 1-(2-CHLORO-5-NITROPHENYL)METHANAMINE HYDROCHLORIDE (2-chloro-5-nitrophenyl)methanamine;hydrochloride KVB02179

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
53.25
TPSA
69.16

LogP / Solubility

WLOGP
2.13
MLOGP
1.88
XLogP3
2.13
Consensus LogP
2.05
Log S (ESOL)
-2.77
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.12
Class (SILICOS-IT)
Poorly 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)
-2.57

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
1.5

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