(+/-)-1-(3-chlorophenyl)propan-1-ol

ID: ALA2251656

Cas Number: 32019-30-0

PubChem CID: 11147981

Max Phase: Preclinical

Molecular Formula: C9H11ClO

Molecular Weight: 170.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(O)c1cccc(Cl)c1

Standard InChI:  InChI=1S/C9H11ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6,9,11H,2H2,1H3

Standard InChI Key:  APYGJPRINQKIQF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
   37.0735  -11.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0723  -12.0703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7804  -12.4793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4900  -12.0699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4872  -11.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7786  -10.8419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1934  -10.8359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.9026  -11.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.1903  -10.0187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.9057  -12.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.3657  -10.8424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  8 10  1  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251656

   1-(3-Chlorophenyl)propan-1-ol

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: 170.64

Molecular Weight (Monoisotopic): 170.0498

AlogP: 2.78

#Rotatable Bonds: 2

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 1

Heavy Atoms: 11

QED Weighted: 0.72

Np Likeness Score: -0.60

References

1. Saiz-Urra L, Bustillo Pérez AJ, Cruz-Monteagudo M, Pinedo-Rivilla C, Aleu J, Hernández-Galán R, Collado IG..  (2009)  Global antifungal profile optimization of chlorophenyl derivatives against Botrytis cinerea and Colletotrichum gloeosporioides.,  57  (11): [PMID:19489624] [10.1021/jf900375x]

Source

Source(1):

• Scientific Literature