(S)-1-(3-chlorophenyl)propan-1-ol

ID: ALA2251657

Cas Number: 172748-80-0

PubChem CID: 11116501

Max Phase: Preclinical

Molecular Formula: C9H11ClO

Molecular Weight: 170.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](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/t9-/m0/s1

Standard InChI Key:  APYGJPRINQKIQF-VIFPVBQESA-N

Molfile:  

     RDKit          2D

 11 11  0  0  0  0  0  0  0  0999 V2000
    2.4873  -15.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4862  -16.1522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1942  -16.5611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039  -16.1517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9010  -15.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1924  -14.9238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6072  -14.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3164  -15.3237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6041  -14.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3195  -16.1409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7795  -14.9242    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  1
  8 10  1  0
  1 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2251657

   (1S)-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