5464-79-9
2-Amino-4-methoxybenzothiazole
Synonyms
- 2-AMINO-4-METHOXYBENZOTHIAZOLE
- 5464-79-9
- 4-Methoxy-2-aminobenzothiazole
- 4-methoxy-1,3-benzothiazol-2-amine
- 4-methoxybenzo[d]thiazol-2-amine
Molecular Formula
C8H8N2OS
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Molecular Formula
C8H8N2OS
Iupac Name
4-methoxy-1,3-benzothiazol-2-amine
Dtp Nci Cas Number
5464-79-9
Canonical Smiles
COC1=C2C(=CC=C1)SC(=N2)N
StdInChi
InChI=1S/C8H8N2OS/c1-11-5-3-2-4-6-7(5)10-8(9)12-6/h2-4H,1H3,(H2,9,10)
StdInChiKey
YEBCRAVYUWNFQT-UHFFFAOYSA-N
Appearance
Yellow powder
Molecular Weight
180.23
Exact Mass
180.03573406
Average Mass
180.227 Da
Monoisotopic Mass
180.03573406
Boiling Point
347.5±34.0 °C at 760 mmHg
Experimental Boiling Point
347.46 °C
Experimental Melting Point
153-159 °C
Flash Point
163.9±25.7 °C
Density
1.4±0.1 g/cm3
Vapour Pressure
0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization
59.2±3.0 kJ/mol
Refractive Index
1.705
Molar Refractivity
51.5±0.3 cm3
Polar Surface Area
76.4 Ų
Polarizability
20.4±0.5 10-24cm3
Surface Tension
61.3±3.0 dyne/cm
Molar Volume
132.5±3.0 cm3
Experimental Logp
1.603
xLogP3AA
2
Acd LogP
1.81
Acd LogD Ph55
1.82
Acd Bcf Ph55
14.09
Acd Koc Ph55
228.71
Acd LogD Ph74
1.84
Acd Bcf Ph74
14.63
Acd Koc Ph74
237.46
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Rotatable Bond Count
1
Heavy Atom Count
12
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently Bonded Unit Count
1
H Bond Acceptors
3
H Bond Donors
2
Freely Rotating Bonds
1
Rule of 5 Violations
0
Formal Charge
0
Complexity
167
Compound is Canonicalized
Yes
