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2899-30-1 molecular structure
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2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid

ChemBase ID: 131513
Molecular Formular: C13H16N2O5
Molecular Mass: 280.27654
Monoisotopic Mass: 280.10592162
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(c[nH]2)CC(CO)N.C(=O)(C(=O)O)O
Canonical SMILES:
OC(=O)C(=O)O.OCC(Cc1c[nH]c2c1cccc2)N
InChI:
InChI=1S/C11H14N2O.C2H2O4/c12-9(7-14)5-8-6-13-11-4-2-1-3-10(8)11;3-1(4)2(5)6/h1-4,6,9,13-14H,5,7,12H2;(H,3,4)(H,5,6)
InChIKey:
SMMDBEAUGRIWDE-UHFFFAOYSA-N

Cite this record

CBID:131513 http://www.chembase.cn/molecule-131513.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid
IUPAC Traditional name
2-amino-3-(1H-indol-3-yl)propan-1-ol; oxalic acid
Synonyms
β-Aminoindole-3-propanol
DL-Tryptophanol oxalate salt
CAS Number
2899-30-1
MDL Number
MFCD00152186
PubChem SID
24900272
162225791
PubChem CID
16220024

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Sigma Aldrich
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Data Source Data ID
PubChem 16220024 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.111899  H Acceptors
H Donor LogD (pH = 5.5) -2.1167984 
LogD (pH = 7.4) -1.0736475  Log P 0.8561025 
Molar Refractivity 56.3354 cm3 Polarizability 23.16657 Å3
Polar Surface Area 62.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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