Homophenylalanine, DL-

HCID 102530CAS 1012-05-1

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Basic information

Standard SMILES: NC(CCc1ccccc1)C(=O)O
InChIKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N
Molecular formula: C10H13NO2
Average molar mass: 179.22 g/mol
Monoisotopic mass: 179.09462866

Names & identifiers

Preferred name: Homophenylalanine, DL-
IUPAC: 2-amino-4-phenylbutanoic acid
English name: DL-Homophenylalanine
Molecular formula: C10H13NO2
Molecular weight: 179.22

Names & synonyms

DL-Homophenylalanine1012-05-12-Amino-4-phenylbutanoic acid2-Amino-4-phenylbutyric acidNTL1IB8F3LHOMOPHENYLALANINE, DL-4-Phenyl-2-aminobutyratealpha-Aminobenzenebutanoic acidRefChem:788463959-784-6Benzylalanineh-dl-hophe-oh

Show more names

PHEDLHPAH-DL-HPH-OHDL-HomoPhe-OHDL-homophenyl-alaineDL-Homophenylalanine>

H-DL-HOMOPHE-OHLisinopril EP Impurity ABenzenebutanoic acid, alpha-amino-7636-28-4MFCD00063092(2RS)-2-Amino-4-phenylbutanoic Acidd,l-homophenylalaninerac-2-amino-4-phenylbutanoic acid

Database identifiers

CAS: 1012-05-1
PubChem CID: 102530
DTXSID: DTXSID80874100
ChEMBL: CHEMBL203873
UNII: NTL1IB8F3L
EC Number: 959-784-6
Nikkaji: J81.428H

Properties

Computed structural properties

XLogP: -1.2
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 4
Heavy atoms: 13
Formal charge: 0
Complexity: 164

Physicochemical properties

Melting point: 282 °C · 282 °C (dec.)(lit.)
Boiling point: 324.8 · 324.8±35.0 °C(Predicted)
Density: 1.164 · 1.164±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: Aqueous Acid (Slightly), Aqueous Base (Slightly)
form: Solid
pka: 2.32 · 2.32±0.10(Predicted)
color: White to Off-White
Major Application: peptide synthesis
InChI: 1S/C10H13NO2/c11-9(10(12)13)7-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)
InChIKey: JTTHKOPSMAVJFE-UHFFFAOYSA-N
SMILES: NC(CCc1ccccc1)C(O)=O
CAS DataBase Reference: 1012 · 1012-05-1(CAS DataBase Reference)
FDA UNII: 1 IB8F3L · NTL1IB8F3L
UNSPSC Code: 41116107 · 41116107
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.