AG00G3P1

80051-07-6 | 4-(1-AMINO-ETHYL)-BENZOIC ACID METHYL ESTER

AG00G3P1

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CAS Number	80051-07-6
Catalog Number	AG00G3P1(AGN-PC-01LS8Q)
Chemical Name	4-(1-AMINO-ETHYL)-BENZOIC ACID METHYL ESTER
IUPAC Name	methyl 4-(1-aminoethyl)benzoate
InChI	InChI=1S/C10H13NO2/c1-7(11)8-3-5-9(6-4-8)10(12)13-2/h3-7H,11H2,1-2H3
InChI Key	XSYGLHLLQZGWPT-UHFFFAOYSA-N
MDL Number	MFCD11505984
Molecular Formula	C10H13NO2
Molecular Weight	179.2157
SMILES	O=C(OC)C1=CC=C(C(N)C)C=C1
Synonyms	methyl 4-(1-aminoethyl)benzoate, 80051-07-6, 4-(1-Amino-ethyl)-benzoic acid methyl ester, AK157267, Benzoic acid, 4-(1-aminoethyl)-, methyl ester, AK-79719, SCHEMBL942575, CTK8H6636, XSYGLHLLQZGWPT-UHFFFAOYSA-N, CS-M0171, KS-00000SF5, 3829AH, CM-133, FCH890902, MFCD11505984, AKOS006325673, DS-9057, NE64018, AN-29626, 4-(1-Aminoethyl)benzoic acid methyl ester, AX8291382, 4CH-011621, 4CH-023816, (+/-)4-(1-amino-ethyl)-benzoic acid methyl ester, (S)-Methyl 4-(1-aminoethyl)benzoate, (R)-Methyl 4-(1-aminoethyl)benzoate, C10H13NO2, Methyl 4-[(1R)-1-aminoethyl]benzoate, methyl 4-[(1S)-1-aminoethyl]benzoate, 222714-37-6, 912342-10-0, (S)-4-(1-AMINO-ETHYL)-BENZOIC ACID METHYL ESTER,

Complexity	174
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.095g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	179.219g/mol
Monoisotopic Mass	179.095g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	52.3A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0
XLogP3	1.6

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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