(S)-4-(1-Aminoethyl)benzoic Acid - CAS 222714-33-2

Catalog:	BB017481
Product Name:	(S)-4-(1-Aminoethyl)benzoic Acid
CAS:	222714-33-2
Synonyms:	4-[(1S)-1-aminoethyl]benzoic acid; 4-[(1S)-1-aminoethyl]benzoic acid

Technical Data

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Computed Properties

IUPAC Name:	4-[(1S)-1-aminoethyl]benzoic acid
Description:	(S)-4-(1-Aminoethyl)benzoic Acid (CAS# 222714-33-2) is a useful research chemical compound.
Molecular Weight:	165.19
Molecular Formula:	C9H11NO2
Canonical SMILES:	CC(C1=CC=C(C=C1)C(=O)O)N
InChI:	InChI=1S/C9H11NO2/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-6H,10H2,1H3,(H,11,12)/t6-/m0/s1
InChI Key:	NDMBVGSUFFPAFE-LURJTMIESA-N
Boiling Point:	317 °C at 760 mmHg
Density:	1.186 g/cm³
LogP:	2.10480

Publication Number	Title	Priority Date
WO-2021069927-A1	Prostaglandin ep4 receptor antagonist compounds	20191009
WO-2021064189-A2	Prostaglandin e2 (pge2) ep4 receptor antagonists	20191002
WO-2021027567-A1	Combination of ep4 receptor antagonist and pd-1 inhibitor for cancer treatment	20190815
CN-109836434-A	Thieno cyclics and its synthetic method and application	20171127
WO-2019101171-A1	Thienocyclic compound and synthesis method therefor and application thereof	20171127

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Complexity:	162
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	1
Defined Bond Stereocenter Count:	0
Exact Mass:	165.078978594
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	165.078978594
Rotatable Bond Count:	2
Topological Polar Surface Area:	63.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	-1.1