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127906-38-1

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Basic Information
CAS No.: 127906-38-1
Name: 3-({2-[(methylamino)methyl]phenyl}sulfanyl)phenol (2E)-but-2-enedioate (salt)
Molecular Structure:
Molecular Structure of 127906-38-1 (3-({2-[(methylamino)methyl]phenyl}sulfanyl)phenol (2E)-but-2-enedioate (salt))
Formula: C18H19NO5S
Molecular Weight: 361.41216
Synonyms: but-2-enedioic acid; 3-[2-(methylaminomethyl)phenyl]sulfanylphenol;3-((2-((Methylamino)methyl)phenyl)thio)phenol (Z)-2-butenedioate (1:1) (salt);Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate (1:1) (salt);
Boiling Point: 388.9 °C at 760 mmHg
Flash Point: 189 °C
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  • Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate(1:1) (salt)

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    127906-38-1

    Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate(1:1) (salt)

    Min.Order: 0

    FOB Price:  USD $ 0.0-0.0

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  • Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate(1:1) (salt)

  • Casno:

    127906-38-1

    Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate(1:1) (salt)

    Min.Order: 10 Gram

    FOB Price:  USD $ 0.0-0.0

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Specification

The Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate(1:1) (salt), with the CAS registry number 127906-38-1, is also known as 3-((2-((Methylamino)methyl)phenyl)thio)phenol (Z)-2-butenedioate (1:1) (salt). This chemical's molecular formula is C18H19NO5S and molecular weight is 361.41216. Its IUPAC name is called (E)-but-2-enedioic acid; 3-[2-(methylaminomethyl)phenyl]sulfanylphenol. What's more, this chemical's classification code is Drug / Therapeutic Agent.

Physical properties of Phenol, 3-((2-((methylamino)methyl)phenyl)thio)-, (Z)-2-butenedioate(1:1) (salt): (1)ACD/LogP: 3.04; (2)ACD/LogD (pH 5.5): 0.02; (3)ACD/LogD (pH 7.4): 1.13; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1.49; (6)ACD/KOC (pH 5.5): 1.02; (7)ACD/KOC (pH 7.4): 13.23; (8)#H bond acceptors: 2; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 5; (11)Flash Point: 189 °C; (12)Enthalpy of Vaporization: 66.31 kJ/mol; (13)Boiling Point: 388.9 °C at 760 mmHg; (14)Vapour Pressure: 1.32E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CNCC1=CC=CC=C1SC2=CC=CC(=C2)O.C(=CC(=O)O)C(=O)O
(2)Isomeric SMILES: CNCC1=CC=CC=C1SC2=CC=CC(=C2)O.C(=C/C(=O)O)\C(=O)O
(3)InChI: InChI=1S/C14H15NOS.C4H4O4/c1-15-10-11-5-2-3-8-14(11)17-13-7-4-6-12(16)9-13;5-3(6)1-2-4(7)8/h2-9,15-16H,10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
(4)InChIKey: GACCLCMOZBICCB-WLHGVMLRSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 505mg/kg (505mg/kg)   Collection of Czechoslovak Chemical Communications. Vol. 54, Pg. 3294, 1989.