Basic information
- CAS
13673-95-5- Standard SMILES
COC(=O)[C@@H](O)Cc1ccccc1- InChIKey
NMPPJJIBQQCOOI-VIFPVBQESA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- (S)-methyl 2-hydroxy-3-phenylpropanoate
- IUPAC
- methyl (2S)-2-hydroxy-3-phenylpropanoate
- English name
- alpha-Hydroxybenzenepropanoic acid methyl ester
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
13673-95-5(S)-methyl 2-hydroxy-3-phenylpropanoateMethyl-(2S)-2-hydroxy-3-phenylpropanoatemethyl (2S)-2-hydroxy-3-phenylpropanoateMethyl L-3-phenyllactateMFCD00038224Methyl (S)-2-hydroxy-3-phenylpropionateDTXSID40415351methyl 2(S)-hydroxy-3-phenylpropionate(2s)-methyl 2-hydroxy-3-phenylpropionate(S)-(-)-3-phenyllactic acid methyl esterEN300-1174652
Show more names
Methyl L-phenyllactateL-METHYL 3-PHENYLLACTATEL-b-Phenyllactic acid-OMeL-β-Phenyllactic acid-OMeL-METHYL-BETA-PHENYLLACTATE2-hydroxy-3-phenylbutanoateL-β-Phenyllatctic Acid-OMeL-BETA-PHENYLLACTIC ACID-OME(2S)-2-hydroxy-3-phenylbutanoate
Q27464167methyl (S)-2-hydroxy-3-phenylpropanoateSCHEMBL3980617FD1247AKOS005067766AKOS015850964CS-W007891DS-14356
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Melting point
- 40 · 40-45 °C (lit.)
- alpha
- -20 · -20.0 º(c=2,H2O)
- Boiling point
- 110 · 110-115 °C(Press: 3 Torr)
- Density
- 1.15 · 1.150
- Flash point
- 120 °C · 120°C
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 13 · 13.00±0.20(Predicted)
- Appearance
- White to off-white Solid
- optical activity
- 4.4 · [α]/D +4.4±0.5°, c = 1% in methanol
- InChI
- 1S/C10H12O3/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3/t9-/m0/s1
- InChIKey
- NMPPJJIBQQCOOI-VIFPVBQESA-N
- SMILES
- COC(=O)[C@@H](O)Cc1ccccc1
- CAS DataBase Reference
- 13673 · 13673-95-5(CAS DataBase Reference)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29181990
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
UsesMethylL-3-phenyllactate can be used:As an intermediate in the synthesis of bortezomib analogs as 20S proteasome inhibitors.As a substrate in the amination of the benzylic C-H bonds and the aminated products are further used to prepare β-lactams.As an intermediate in one of the key synthetic steps for the preparation of YM-254890 analog, a selective Gαq/11 inhibitor.
Upstream & downstream products
Downstream products
Suppliers74 total
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]
上海弘顺生物科技有限公司15901914505 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
Related reactions
50 records
Compound notes
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