-
Name
2-Amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenecarboxylic acid
- EINECS
- CAS No. 99907-84-3
- Article Data2
- CAS DataBase
- Density 1.24 g/cm3
- Solubility
- Melting Point 274-277 °C
- Formula C13H17NO4
- Boiling Point 476.6 °C at 760 mmHg
- Molecular Weight 251.282
- Flash Point 242.1 °C
- Transport Information
- Appearance
- Safety
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms 2-Naphthalenecarboxylic acid, 2-amino-1,2,3,4-tetrahydro-5,8-dimethoxy-;
- PSA 81.78000
- LogP 1.67490
2-Amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenecarboxylic acid Specification
The systematic name of 2-Amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenecarboxylic acid is 2-amino-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid. With the CAS registry number 99907-84-3, it is also named as 2-Naphthalenecarboxylic acid, 2-amino-1,2,3,4-tetrahydro-5,8-dimethoxy-. In addition, its molecular formula is C13H17NO4 and its molecular weight is 251.28.
The other characteristics of 2-Amino-1,2,3,4-tetrahydro-5,8-dimethoxy-2-naphthalenecarboxylic acid can be summarized as: (1)ACD/LogP: 1.48; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)H bond acceptors: 5; (8)H bond donors: 3; (9)Freely Rotating Bonds: 4; (10)Polar Surface Area: 81.78 Å2; (11)Index of Refraction: 1.564; (12)Molar Refractivity: 65.96 cm3; (13)Molar Volume: 202.5 cm3; (14)Polarizability: 26.14×10-24cm3; (15)Surface Tension: 49.8 dyne/cm; (16)Density: 1.24 g/cm3; (17)Flash Point: 242.1 °C; (18)Melting point: 274-277 °C; (19)Enthalpy of Vaporization: 78 kJ/mol; (20)Boiling Point: 476.6 °C at 760 mmHg; (21)Vapour Pressure: 6.82E-10 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES:OC(=O)C1(N)Cc2c(ccc(OC)c2CC1)OC
(2)InChI:InChI=1/C13H17NO4/c1-17-10-3-4-11(18-2)9-7-13(14,12(15)16)6-5-8(9)10/h3-4H,5-7,14H2,1-2H3,(H,15,16)
(3)InChIKey:SVFFDKYNFVUNGU-UHFFFAOYAZ
(4)Std. InChI:InChI=1S/C13H17NO4/c1-17-10-3-4-11(18-2)9-7-13(14,12(15)16)6-5-8(9)10/h3-4H,5-7,14H2,1-2H3,(H,15,16)
(5)Std. InChIKey:SVFFDKYNFVUNGU-UHFFFAOYSA-N
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