3-Phenylamino-propionic acid

CAT: 0024-sc-276400Size: 1 gDry Ice: NoHazardous: No

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CAT#:0024-sc-276400Size:1 g

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CAS Number

5652-38-0

Chemical Information

N-Phenyl-beta-alanine

CAS Number	5652-38-0
PubChem CID	244082
IUPAC Name	3-anilinopropanoic acid
Molecular Formula	C9H11NO2
Molecular Weight	165.19
XLogP	2
Topological Polar Surface Area	49.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	12
Formal Charge	0
Complexity	141

SMILES

C1=CC=C(C=C1)NCCC(=O)O

InChI

InChI=1S/C9H11NO2/c11-9(12)6-7-10-8-4-2-1-3-5-8/h1-5,10H,6-7H2,(H,11,12)

InChIKey

AQKKRXMVSOXABZ-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 5652-38-0

CID: 244082

Formula: C9H11NO2

MW: 165.19

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	165.19
XLogP3	2
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	165.078978594
Monoisotopic Mass	165.078978594
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	12
Formal Charge	0
Complexity	141
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
sc-321871	2-Phenylamino-propionic acid
sc-275760	3- (4-Methoxy-phenylamino) -propionic acid
sc-275649	3- (2-Methoxy-phenylamino) -propionic acid
sc-275711	3- (3,5-Dimethyl-phenylamino) -propionic acid
sc-320628	2- (3,4-Dimethyl-phenylamino) -propionic acid
sc-320897	2- (4-Methoxy-phenylamino) -propionic acid
sc-339554	2- (2-Nitro-4-trifluoromethyl-phenylamino) -propionic acid
sc-339554A	2- (2-Nitro-4-trifluoromethyl-phenylamino) -propionic acid
sc-320715	2- (4-Chloro-phenylamino) -2-methyl-propionic acid
sc-320768	2- (4-Fluoro-phenylamino) -2-methyl-propionic acid

Catalog	Name
FAA65238	3-Phenylamino-propionic acid
QAA72749-01	2-Phenylamino-propionic acid
BUP23413-01	3- (4-Chloro-phenylamino) -propionic acid methyl ester
GAA02556-01	3- (Phenylamino) benzoic acid
OR361522	3- ((Phenylamino) methyl) phenylboronic acid
426561-01	3-Oxo-3- (Phenylamino) propanoic Acid
Q-1740.0001	3-Tritylsulfanyl-propionic acid
Q-2620.0005	3-Maleimido-propionic acid
FT29777-01	3- (Tritylthio) propionic acid
I049-25MG	Indole-3-propionic acid