3-bromo-4-(piperidin-1-ylmethyl)benzoic acid

3-bromo-4-(piperidin-1-ylmethyl)benzoic acid

CAS: 1131594-42-7

Formula: C13H16BrNO2

SMILES: OC(=O)C1=CC=C(CN2CCCCC2)C(Br)=C1

IUPAC: 3-bromo-4-[(piperidin-1-yl)methyl]benzoic acid

InChI: InChI=1S/C13H16BrNO2/c14-12-8-10(13(16)17)4-5-11(12)9-15-6-2-1-3-7-15/h4-5,8H,1-3,6-7,9H2,(H,16,17)

Composition: C (52.37%), H (5.41%), Br (26.80%), N (4.70%), O (10.73%)

Molar Mass: 298.18

Atom Count: 33

Heavy Atom Count: 17

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	0
Exact Mass	297.036442
Formal Charge	0
FSP3	0.46
Hetero Ring Count	1
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
InChIKey	PWTNIWCXIMDXKI-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	71.62
Topological Polar Surface Area	40.54
Polarizability	27.28
Ring Count	2
Rotatable Bond Count	3

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<5 Days	1131594-42-7		$37.83-$163.93$37.83$61.79$163.93