CAS 68208-21-9|3-amino-3-(3-chlorophenyl)propanoic acid|3-amino-3-(3-chlorophenyl)propanoic acid|3-Amino-3-(3-chlorophenyl)propanoic acid|3-Amino-3-(3-chlorophenyl)propionic acid|3-氨基-3-(3-氯苯基)...

General Information

Structure

Molecular Formula

C₉H₁₀ClNO₂

Molecular Mass

199.6342

Exact Mass

199.04000625

Charge

InChI

InChI=1S/C9H10ClNO2/c10-7-3-1-2-6(4-7)8(11)5-9(12)13/h1-4,8H,5,11H2,(H,12,13)

InChIKey

LIDRHPCWOYOBIZ-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC(c1cccc(c1)Cl)N

Isomeric Smiles

C(C(=O)O)C(c1cc(Cl)ccc1)N

Calculated Properties

JChem

Acid pKa

3.4235544

H Acceptors

H Donor

LogD (pH = 5.5)

-0.7877162

LogD (pH = 7.4)

-0.7866117

Log P

-0.78553224

Molar Refractivity

49.7904

Polarizability

19.780325

Polar Surface Area

63.32

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

3-amino-3-(3-chlorophenyl)propanoic acid

Synonyms

3-Amino-3-(3-chlorophenyl)propanoic acid3-Amino-3-(3-chlorophenyl)propionic acid3-氨基-3-(3-氯苯基)丙酸

IUPAC name

3-amino-3-(3-chlorophenyl)propanoic acid

Names and Identifiers

Registration numbers

CAS Number

MDL Number

EC Number

Beilstein Number

PubChem CID

PubChem SID

Registration numbers

Properties

Physical Property

222 - 224 °C

227 - 229°C

ca 217°C dec.

-0.942

Product Information

>95%

95%

98%

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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Molecule

ID:35915