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methyl 2-[(1S)-1-aminoethyl]-4-bromobenzoate

methyl 2-[(1S)-1-aminoethyl]-4-bromobenzoate

CAS: 1389371-01-0

Formula: C10H12BrNO2

SMILES: COC(=O)C1=CC=C(Br)C=C1[C@H](C)N

IUPAC: methyl 2-[(1S)-1-aminoethyl]-4-bromobenzoate

InChI: InChI=1S/C10H12BrNO2/c1-6(12)9-5-7(11)3-4-8(9)10(13)14-2/h3-6H,12H2,1-2H3/t6-/m0/s1

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 2
Hydrogen Bond Donor Count 1
InChIKey FKTRZVMYEOVEOF-LURJTMIESA-N
Lipinski's Rule of Five 1
Molar Refractivity 58.6
Topological Polar Surface Area 52.32
Polarizability 22.76
Ring Count 1
Rotatable Bond Count 3

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