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PCPA methyl ester hydrochloride

CAT: 0607-A4744-1000Size: 1 gDry Ice: NoHazardous: No
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CAT#:0607-A4744-1000Size:1 g
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CAS Number
14173-40-1
Product Name Alternative
methyl 2-amino-3-(4-chlorophenyl)propanoate hydrochloride
Sequence
4-Chloro-DL-phenylalanine methyl ester hydrochloride
Purity
0.991
Solubility
≥10.73 mg/mL in DMSO with ultrasonic; ≥2.74 mg/mL in EtOH with ultrasonic; ≥28.8 mg/mL in H2O
Smiles
NC(C(OC)=O)CC1=CC=C(Cl)C=C1.Cl
Molecular Formula
C10H13Cl2NO2
Molecular Weight
250.12
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

4-Chloro-DL-phenylalanine methyl ester hydrochloride
CAS Number14173-40-1
PubChem CID2733277
IUPAC Namemethyl 2-amino-3-(4-chlorophenyl)propanoate;hydrochloride
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12
Topological Polar Surface Area52.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity191
SMILES
COC(=O)C(CC1=CC=C(C=C1)Cl)N.Cl
InChI
InChI=1S/C10H12ClNO2.ClH/c1-14-10(13)9(12)6-7-2-4-8(11)5-3-7;/h2-5,9H,6,12H2,1H3;1H
InChIKey
GCBCWTWQAFLKJG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Chloro-DL-phenylalanine methyl ester hydrochloride
CAS: 14173-40-1
CID: 2733277
Formula: C10H13Cl2NO2
MW: 250.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight250.12
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
Exact Mass249.0323340
Monoisotopic Mass249.0323340
Topological Polar Surface Area52.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity191
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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