DL-Phenylserine

HCID 94134

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Basic information

CAS: 1078-17-7
Standard SMILES: NC(C(=O)O)C(O)c1ccccc1
InChIKey: VHVGNTVUSQUXPS-UHFFFAOYSA-N
Molecular formula: C9H11NO3
Average molar mass: 181.19 g/mol
Monoisotopic mass: 181.07389321

Overview

structure in first source

Names & identifiers

Preferred name: DL-Phenylserine
IUPAC: 2-amino-3-hydroxy-3-phenylpropanoic acid
English name: 2-amino-3-hydroxy-3-phenyl-propanoic acid
Molecular formula: C9H11NO3
Molecular weight: 181.19

Names & synonyms

69-96-5DL-beta-Phenylserinedl-3-phenylserineDL-PhenylserineSW8FJ04200NSC-10123RefChem:504901200-721-2Phenylserine2-amino-3-hydroxy-3-phenylpropanoic acidDL-Threo-3-phenylserinebeta-Hydroxyphenylalanine

Show more names

Nsc206281(2R)-Phenyserine3-Phenyl-D-serineβ-Hydroxy-D-phenylalanineD-Phenylalanine, β-hydroxy-

1078-17-72-amino-3-hydroxy-3-phenyl-propanoic acidMFCD0000450268296-26-4ST049173DL-threo-b-Phenylserine(2S,3R)-2-Amino-3-hydroxy-3-phenylpropionic acidUNII-SW8FJ04200

Database identifiers

CAS: 1078-17-7、68296-26-4、69-96-5、7352-06-9
PubChem CID: 94134
DTXSID: DTXSID30910522
ChEMBL: CHEMBL4852226
EC Number: 200-721-2、622-497-9
Nikkaji: J534.254F

Properties

Computed structural properties

XLogP: -2.5
Topological polar surface area: 83.6 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 178

Physicochemical properties

Boiling point: 398.035 · 398.035±42.00 °C(Press: 760.00 Torr)(predicted)
Density: 1.335 · 1.335±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
pka: 2.059 · 2.059±0.10(predicted)

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P271, P280, P302+P352, P304+P340, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.