3-amino-3-(4-bromo-3-methylphenyl)propanoic acid

3-amino-3-(4-bromo-3-methylphenyl)propanoic acid

CAS: 887594-46-9

Formula: C10H12BrNO2

SMILES: CC1=C(Br)C=CC(=C1)C(N)CC(O)=O

IUPAC: 3-amino-3-(4-bromo-3-methylphenyl)propanoic acid

InChI: InChI=1/C10H12BrNO2/c1-6-4-7(2-3-8(6)11)9(12)5-10(13)14/h2-4,9H,5,12H2,1H3,(H,13,14)

Composition: C (46.53%), H (4.69%), Br (30.96%), N (5.43%), O (12.40%)

Molar Mass: 258.115

Atom Count: 26

Heavy Atom Count: 14

Properties

Properties

Common Names	N/A
Aromatic Ring Count	1
Asymmetric Atom Count	1
Exact Mass	257.005142
Formal Charge	0
FSP3	0.3
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
InChIKey	JAANTDINOYWUNY-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	57.65
Topological Polar Surface Area	63.32
Polarizability	22.49
Ring Count	1
Rotatable Bond Count	3

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Purity	LeadTime	CAS	PacketSize	UnitPrice
95%	<5 Days	887594-46-9		$2,200.00-$3,740.00$2,200.00$2,860.00$3,740.00