CAS 3966-30-1|CAS 515-30-0|CAS 13113-71-8|(R)-(-)-Atrolactic acid|DL-a-methylmandelic acid|(±)-2-Phenyllactic acid hemihydrate|(R)-(-)-2-羟基-2-苯基丙酸|(R)-(-)-2-Hydroxy-2-phenylpropionic acid|(R)...

General Information

Structure

Molecular Formula

C₉H₁₀O₃

Molecular Mass

166.1739

Exact Mass

166.06299418

Charge

InChI

InChI=1S/C9H10O3/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,12H,1H3,(H,10,11)/t9-/m0/s1

InChIKey

NWCHELUCVWSRRS-VIFPVBQESA-N

Canonic Smiles

OC(=O)[C@](c1ccccc1)(O)C

Isomeric Smiles

CC(O)(C(=O)O)c1ccccc1

Calculated Properties

JChem

LogD (pH = 7.4)

-1.93

LogD (pH = 5.5)

-0.36

Log P

1.33

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

3.81

Polar Surface Area

57.53

Polarizability

16.52

Molar Refractivity

43.42

LOG S

-1.40

Data Source

Names and Identifiers

IUPAC Traditional name

DL-a-methylmandelic acid (S)-α-methylmandelic acid α-phenyllactate S-atrolactic acid (+-)-atrolactic acid

Synonyms

(R)-(-)-Atrolactic acid(±)-2-Phenyllactic acid hemihydrate(R)-(-)-2-Hydroxy-2-phenylpropionic acid(R)-(-)-2-羟基-2-苯基丙酸(R)-(-)-2-Phenyllactic acid(±)-2-Hydroxy-2-phenylpropionic acid hemihydrate(±)-Atrolactic acid hemihydrate(±)-2-羟基-2-苯丙酸,半水化合物 97%ATROLACTIC ACID (2-PHENYL-LACTIC ACID)(S)-2-Hydroxy-2-Phenylpropionic Acid;(S)-Alpha-Methylmandelic AcidATROLACTIC ACID(S)-(+)-2-HYDROXY-2-PHENYLPROPIONIC ACID(S)-ATROLACTIC ACID(S)-atrolactic acid

IUPAC name

2-hydroxy-2-phenylpropanoic acid (2S)-2-hydroxy-2-phenylpropanoic acid

Names and Identifiers

Registration numbers

MDL Number

MFCD00067699MFCD00149292

Beilstein Number

293659822085282208529

CAS Number

3966-30-1515-30-013113-71-8

PubChem CID

445144