isopropyl 4-hydroxybenzoate

ID: ALA2333962

Cas Number: 4191-73-5

PubChem CID: 20161

Product Number: I111811, Order Now?

Max Phase: Preclinical

Molecular Formula: C10H12O3

Molecular Weight: 180.20

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Isopropyl 4-Hydroxybenzoate | Isopropyl 4-hydroxybenzoate|4191-73-5|Isopropylparaben|isopropyl paraben|Isopropyl p-hydroxybenzoate|propan-2-yl 4-hydroxybenzoate|Isopropylhydroxybenzoate|p-Hydroxybenzoic acid isopropyl ester|Benzoic acid, 4-hydroxy-, 1-methylethyl ester|p-Oxybenzoesaureisopropylester|4-Hydroxybenzoic Acid Isopropyl Ester|1-Methylethyl-4-hydroxybenzoate|Isopropyl-4-hydroxybenzoate|A6EOX47QK0|4-Hydroxybenzoic acid, 1-methylethyl ester|CHEMBL2333962|BENZOIC ACID, p-HYDROXY-, ISOPROPShow More⌵

Canonical SMILES:  CC(C)OC(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C10H12O3/c1-7(2)13-10(12)8-3-5-9(11)6-4-8/h3-7,11H,1-2H3

Standard InChI Key:  CMHMMKSPYOOVGI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
   11.5135   -3.3719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5124   -4.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2204   -4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9301   -4.1910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9273   -3.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2187   -2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2158   -2.1421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9223   -1.7314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5068   -1.7357    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2203   -5.4176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6312   -2.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3377   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6336   -2.9551    0.0000 C   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
  7  8  1  0
  7  9  2  0
  6  7  1  0
  3 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2333962

   Isopropyl 4-hydroxybenzoate

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: 180.20

Molecular Weight (Monoisotopic): 180.0786

AlogP: 1.96

#Rotatable Bonds: 2

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.50

CX Basic pKa: ┄

CX LogP: 2.45

CX LogD: 2.41

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -0.03

References

1. Sunnerheim K, Nordqvist A, Nordlander G, Borg-Karlson AK, Unelius CR, Bohman B, Nordenhem H, Hellqvist C, Karlén A..  (2007)  Quantitative structure-activity relationships of pine weevil antifeedants, a multivariate approach.,  55  (23): [PMID:17927202] [10.1021/jf070014p]

2. Carta F, Vullo D, Maresca A, Scozzafava A, Supuran CT..  (2013)  Mono-/dihydroxybenzoic acid esters and phenol pyridinium derivatives as inhibitors of the mammalian carbonic anhydrase isoforms I, II, VII, IX, XII and XIV.,  21  (6): [PMID:22668600] [10.1016/j.bmc.2012.05.019]

Source

Source(1):

• Scientific Literature