2-(3-Pentyl-3H-diazirin-3-yl)-ethanol

ID: ALA111864

Cas Number: 245440-54-4

PubChem CID: 10351923

Max Phase: Preclinical

Molecular Formula: C8H16N2O

Molecular Weight: 156.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC1(CCO)N=N1

Standard InChI:  InChI=1S/C8H16N2O/c1-2-3-4-5-8(6-7-11)9-10-8/h11H,2-7H2,1H3

Standard InChI Key:  UFRORYJOZHLIFW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    6.8308   -3.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6179   -3.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4070   -3.2985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156   -4.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169   -4.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4354   -5.3790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0471   -4.6469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169   -5.1131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -6.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4029   -5.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6889   -6.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  1  1  0
  6  7  1  0
  7  4  1  0
  8  5  1  0
  9 10  1  0
 10  8  1  0
 11  9  1  0
  2  3  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA111864

   3H-Diazirine-3-ethanol, 3-pentyl-

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: 156.23

Molecular Weight (Monoisotopic): 156.1263

AlogP: 2.11

#Rotatable Bonds: 6

Polar Surface Area: 44.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.15

CX LogD: 2.15

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.59

Np Likeness Score: 0.89

References

1. Husain SS, Forman SA, Kloczewiak MA, Addona GH, Olsen RW, Pratt MB, Cohen JB, Miller KW..  (1999)  Synthesis and properties of 3-(2-hydroxyethyl)-3-n-pentyldiazirine, a photoactivable general anesthetic.,  42  (17): [PMID:10464016] [10.1021/jm9806300]

Source

Source(1):

• Scientific Literature