Name: 4-AMINO-4-NAPHTHALEN-1-YL-BUTYRIC ACID METHYL ESTER HYDROCHLORIDE
SKU: 811842-01-0

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Basic Information

Molecular Structure:
CAS No.:	811842-01-0
Name:	4-AMINO-4-NAPHTHALEN-1-YL-BUTYRIC ACID METHYL ESTER HYDROCHLORIDE

Formula:	C₁₅H₁₇NO₂^.HCl
Molecular Weight:	279.76
Synonyms:	1-Naphthalenebutanoicacid, g-amino-, methyl ester,hydrochloride (9CI);4-Amino-4-naphthalen-1-ylbutyric acid methyl ester hydrochloride;
Boiling Point:	397.3 °C at 760 mmHg
Flash Point:	231.3 °C
PSA:	52.32000
LogP:	4.29510

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Specification

The systematic name of 4-Amino-4-naphthalen-1-ylbutyric acid methyl ester hydrochloride is methyl 4-amino-4-naphthalen-1-ylbutanoate hydrochloride. With the CAS registry number 811842-01-0, it is also named as 1-Naphthalenebutanoicacid, g-amino-, methyl ester,hydrochloride (1:1). In addition, its molecular formula is C₁₅H₁₇NO₂^.HCl and molecular weight is 279.76.

The other characteristics of 4-Amino-4-naphthalen-1-ylbutyric acid methyl ester hydrochloride can be summarized as: (1)ACD/LogP: 2.76; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.31; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 4.66; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 29.54 Å²; (13)Flash Point: 231.3 °C; (14)Enthalpy of Vaporization: 64.77 kJ/mol; (15)Boiling Point: 397.3 °C at 760 mmHg; (16)Vapour Pressure: 1.6E-06 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(OC)CCC(N)c2cccc1ccccc12
(2)InChI: InChI=1/C15H17NO2.ClH/c1-18-15(17)10-9-14(16)13-8-4-6-11-5-2-3-7-12(11)13;/h2-8,14H,9-10,16H2,1H3;1H
(3)InChIKey: WRZTZOWJSDIYKC-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C15H17NO2.ClH/c1-18-15(17)10-9-14(16)13-8-4-6-11-5-2-3-7-12(11)13;/h2-8,14H,9-10,16H2,1H3;1H
(5)Std. InChIKey: WRZTZOWJSDIYKC-UHFFFAOYSA-N