Basic information
- CAS
66964-37-2- Standard SMILES
Cc1c2ccccc2c(CSCCC(N)C(=O)O)c2ccc3ccccc3c12- InChIKey
PZYDJZNTAVBABA-QFIPXVFZSA-N- Molecular formula
- C24H23NO2S
- Average molar mass
- 389.5 g/mol
- Monoisotopic mass
- 389.14495015
Names & identifiers
- Preferred name
- BUTYRIC ACID, 2-AMINO-4-(12-METHYL-7-BENZ(a)ANTHRYLMETHYL)THIO-
- IUPAC
- 2-amino-4-[(12-methylbenzo[a]anthracen-7-yl)methylsulfanyl]butanoic acid
- English name
- 2-Amino-4-[(12-methylbenz[a]anthracen-7-ylmethyl)thio]butyric acid
- Molecular formula
- C24H23NO2S
- Molecular weight
- 389.51
Names & synonyms
66964-37-2BUTYRIC ACID, 2-AMINO-4-(12-METHYL-7-BENZ(a)ANTHRYLMETHYL)THIO-BRN 2309657Butyric acid, 2-amino-4-(12-methyl-7-benz[a]anthrylmethyl)thio-S-(12-Methyl-7-benz(a)anthrylmethyl)homocysteineNSC169652L-Homocysteine, S-[(12-methylbenz[a]anthracen-7-yl)methyl]-NSC 169652NSC-1696522-Amino-4-[(12-methylbenz[a]anthracen-7-ylmethyl)thio]butyric acid
Database identifiers
- CAS
66964-37-2- PubChem CID
- 48620
- Nikkaji
- J77.570C
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 88.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Boiling point
- 659.152 · 659.152±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.1165 · 1.1165 (rough estimate)
- refractive index
- 1.565 · 1.5650 (estimate)
- pka
- 2.223 · 2.223±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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