UCSF

ZINC00007700

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 14 Yes

Popular Name: 3-Indolepropionic acid 3-Indolepropionic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 830-96-6 , [830-96-6]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 2.03 5.78 -50.55 1 3 -1 56 188.206 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 130 - 136 Acros Organics
MP 132 TCI
Melting_Point 132-135? Alfa-Aesar
Melting_Point 132-135° Alfa-Aesar
MP 134 - 135 Enamine Building Blocks
MP 134-135° Oakwood Chemical
MP 134...135 Enamine Building Blocks
ALOGPS_SOLUBILITY 7.27e-01 g/l DrugBank-experimental
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Purity 97% Fluorochem
UniProt Database Links AB4B_ARATH ChEBI
PUBCHEM_PATENT_ID EP0475755A1; EP0475755B1; US3933824; US4148796; US5075313; US5196427 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H302: Harmful if swallowed; H319: Causes serious eye irritation; H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.