alpha-naphthylisocyanate

ID: ALA2074791

Cas Number: 86-84-0

PubChem CID: 66589

Product Number: N159793, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H7NO

Molecular Weight: 169.18

Molecule Type: Small molecule

Names and Identifiers

Synonyms: alpha-naphthylisocyanate | 1-Naphthyl isocyanate|86-84-0|1-Isocyanatonaphthalene|Isocyanatonaphthalene|1-Naphthylisocyanate|Naphthalene, 1-isocyanato-|30135-65-0|1-isocyanato-naphthalene|alpha-Naphthyl isocyanate|Isocyanic acid, 1-naphthyl ester|.alpha.-Naphthyl isocyanate|Isocyanic Acid 1-Naphthyl Ester|5LH2P0691E|NSC-4023|Naphthalene, isocyanato-|UNII-5LH2P0691E|naphthylisocyanat|naphthylisocyanate|naphthyl isocyanate|NSC 4023|EINECS 201-703-7|EINECS 250-067-7|MFCD00003881|l-naphthyl isocyanatShow More⌵

Canonical SMILES:  O=C=Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C11H7NO/c13-8-12-11-7-3-5-9-4-1-2-6-10(9)11/h1-7H

Standard InChI Key:  BDQNKCYCTYYMAA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
    0.0000   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
  4 13  1  0
  8 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2074791

   1-Naphthyl Isocyanate

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: 169.18

Molecular Weight (Monoisotopic): 169.0528

AlogP: 2.81

#Rotatable Bonds: 1

Polar Surface Area: 29.43

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.48

Np Likeness Score: -0.74

References

1.  (1998)  TP-search Transporter Database,  26  (1):

2. Hu K, Morris ME..  (2004)  Effects of benzyl-, phenethyl-, and alpha-naphthyl isothiocyanates on P-glycoprotein- and MRP1-mediated transport.,  93  (1): [PMID:15176077] [10.1002/jps.20101]

3. Ogawa K, Suzuki H, Hirohashi T, Ishikawa T, Meier PJ, Hirose K, Akizawa T, Yoshioka M, Sugiyama Y..  (2000)  Characterization of inducible nature of MRP3 in rat liver.,  278  (1): [PMID:10712264] [10.1152/ajpgi.2000.278.3.g438]

Source

Source(1):

• TP-search Transporter Database