Amino-acetonitrile hydrochloride

ID: ALA545492

Cas Number: 6011-14-9

PubChem CID: 11491918

Product Number: A137266, Order Now?

Max Phase: Preclinical

Molecular Formula: C2H5ClN2

Molecular Weight: 56.07

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Amino-Acetonitrile HCl | Aminoacetonitrile hydrochloride|6011-14-9|2-aminoacetonitrile Hydrochloride|Glycinonitrile hydrochloride|Aminoacetonitrile HCl|Acetonitrile, amino-, monohydrochloride|Aminoacetonitrile monohydrochloride|2-aminoacetonitrile;hydrochloride|Aminoacetonitrile, HCl|Acetonitrile, 2-amino-, hydrochloride (1:1)|S8L3V1KSB7|C2H5ClN2|Aminoacetonitrile HCL salt|aminoacetonitrile.HCl|Amino-Acetonitrile HCl|2-aminoacetonitrile HCl|amino acetonitrile HCl salt|cyanomethylamine hydrochlorShow More⌵

Canonical SMILES:  Cl.N#CCN

Standard InChI:  InChI=1S/C2H4N2.ClH/c3-1-2-4;/h1,3H2;1H

Standard InChI Key:  XFKYKTBPRBZDFG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

  5  3  0  0  0  0  0  0  0  0999 V2000
    6.4000    0.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2606    0.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6394    0.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  3  0
  3  5  1  0
  4  5  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 56.07

Molecular Weight (Monoisotopic): 56.0374

AlogP: -0.53

#Rotatable Bonds: ┄

Polar Surface Area: 49.81

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.39

CX LogP: -1.09

CX LogD: -1.13

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.38

Np Likeness Score: -0.59

References

1. Cornish JA, Murray H, Kemp GD, Gani D.  (1995)  Inhibitors of the adenovirus type 2 proteinase based on substrate-like tetrapeptide nitriles,  5  (1): [10.1016/0960-894X(94)00452-L]

Source

Source(1):

• Scientific Literature